(E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile

C240H127N31O6S20 — CID 157126277

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile
SMILESCCCn1c2cc(/C=C(\C#N)c3nc4ccccc4s3)sc2c2sc(/C=C(\C#N)c3nc4ccccc4s3)cc21.Cc1cc(/C=C(\C#N)c2ccc(C#N)s2)sc1-c1cc(C)c(-c2sc(/C=C(\C#N)c3ccc(C#N)s3)cc2C)s1.Cc1cc(/C=C(\C#N)c2nc3cc(C#N)ccc3o2)sc1-c1ccc(-c2sc(/C=C(\C#N)c3nc4cc(C#N)ccc4o3)cc2C)s1.N#C/C(=C\c1cc2sc(/C=C(\C#N)c3ccc4ccccc4n3)cc2s1)c1ccc2ccccc2n1.N#C/C(=C\c1ccc(-c2oc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)s6)oc6cccc(c2c34)c65)s1)c1ccccn1.N#C/C(=C\c1ccc(-c2sc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1.N#C/C(=C\c1sc2cccc3c4c(/C(C#N)=C/c5ccccn5)sc5cccc(c1c23)c54)c1ccccn1
InChIInChI=1S/2C40H20N4O2S2.C36H18N6O2S3.C32H16N4S2.C31H19N5S4.C31H18N4S5.C30H16N4S2/c41-21-23(29-9-1-3-17-43-29)19-25-13-15-31(45-25)39-37-27-7-5-12-34-36(27)38(28-8-6-11-33(47-39)35(28)37)40(48-34)32-16-14-26(46-32)20-24(22-42)30-10-2-4-18-44-30;41-21-23(29-9-1-3-17-43-29)19-25-13-15-33(47-25)39-37-27-7-5-12-32-36(27)38(28-8-6-11-31(45-39)35(28)37)40(46-32)34-16-14-26(48-34)20-24(22-42)30-10-2-4-18-44-30;1-19-9-25(13-23(17-39)35-41-27-11-21(15-37)3-5-29(27)43-35)45-33(19)31-7-8-32(47-31)34-20(2)10-26(46-34)14-24(18-40)36-42-28-12-22(16-38)4-6-30(28)44-36;33-17-19(24-10-2-4-14-36-24)16-27-30-22-8-5-12-26-29(22)31(23-9-6-11-25(37-27)28(23)30)32(38-26)20(18-34)15-21-7-1-3-13-35-21;1-2-11-36-24-14-20(12-18(16-32)30-34-22-7-3-5-9-26(22)39-30)37-28(24)29-25(36)15-21(38-29)13-19(17-33)31-35-23-8-4-6-10-27(23)40-31;1-17-8-24(11-20(13-32)26-6-4-22(15-34)36-26)38-29(17)28-10-19(3)31(40-28)30-18(2)9-25(39-30)12-21(14-33)27-7-5-23(16-35)37-27;31-17-21(27-11-9-19-5-1-3-7-25(19)33-27)13-23-15-29-30(35-23)16-24(36-29)14-22(18-32)28-12-10-20-6-2-4-8-26(20)34-28/h2*1-20H;3-14H,1-2H3;1-16H;3-10,12-15H,2,11H2,1H3;4-12H,1-3H3;1-16H/b2*23-19+,24-20+;23-13+,24-14+;19-16+,20-15+;18-12+,19-13+;20-11+,21-12+;21-13+,22-14+
InChIKeyAINQPELNNIAKOC-HMIUUJSGSA-N
MW4182.21 g/mol
LogP69.34
Rot. Bonds38

About (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile (PubChem CID 157126277) has the molecular formula C240H127N31O6S20 and a molecular weight of 4182.21 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile
PubChem CID157126277
Molecular FormulaC240H127N31O6S20
Molecular Weight4182.21 g/mol
Exact Mass4177.50
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile
SMILESCCCn1c2cc(/C=C(\C#N)c3nc4ccccc4s3)sc2c2sc(/C=C(\C#N)c3nc4ccccc4s3)cc21.Cc1cc(/C=C(\C#N)c2ccc(C#N)s2)sc1-c1cc(C)c(-c2sc(/C=C(\C#N)c3ccc(C#N)s3)cc2C)s1.Cc1cc(/C=C(\C#N)c2nc3cc(C#N)ccc3o2)sc1-c1ccc(-c2sc(/C=C(\C#N)c3nc4cc(C#N)ccc4o3)cc2C)s1.N#C/C(=C\c1cc2sc(/C=C(\C#N)c3ccc4ccccc4n3)cc2s1)c1ccc2ccccc2n1.N#C/C(=C\c1ccc(-c2oc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)s6)oc6cccc(c2c34)c65)s1)c1ccccn1.N#C/C(=C\c1ccc(-c2sc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1.N#C/C(=C\c1sc2cccc3c4c(/C(C#N)=C/c5ccccn5)sc5cccc(c1c23)c54)c1ccccn1
InChIInChI=1S/2C40H20N4O2S2.C36H18N6O2S3.C32H16N4S2.C31H19N5S4.C31H18N4S5.C30H16N4S2/c41-21-23(29-9-1-3-17-43-29)19-25-13-15-31(45-25)39-37-27-7-5-12-34-36(27)38(28-8-6-11-33(47-39)35(28)37)40(48-34)32-16-14-26(46-32)20-24(22-42)30-10-2-4-18-44-30;41-21-23(29-9-1-3-17-43-29)19-25-13-15-33(47-25)39-37-27-7-5-12-32-36(27)38(28-8-6-11-31(45-39)35(28)37)40(46-32)34-16-14-26(48-34)20-24(22-42)30-10-2-4-18-44-30;1-19-9-25(13-23(17-39)35-41-27-11-21(15-37)3-5-29(27)43-35)45-33(19)31-7-8-32(47-31)34-20(2)10-26(46-34)14-24(18-40)36-42-28-12-22(16-38)4-6-30(28)44-36;33-17-19(24-10-2-4-14-36-24)16-27-30-22-8-5-12-26-29(22)31(23-9-6-11-25(37-27)28(23)30)32(38-26)20(18-34)15-21-7-1-3-13-35-21;1-2-11-36-24-14-20(12-18(16-32)30-34-22-7-3-5-9-26(22)39-30)37-28(24)29-25(36)15-21(38-29)13-19(17-33)31-35-23-8-4-6-10-27(23)40-31;1-17-8-24(11-20(13-32)26-6-4-22(15-34)36-26)38-29(17)28-10-19(3)31(40-28)30-18(2)9-25(39-30)12-21(14-33)27-7-5-23(16-35)37-27;31-17-21(27-11-9-19-5-1-3-7-25(19)33-27)13-23-15-29-30(35-23)16-24(36-29)14-22(18-32)28-12-10-20-6-2-4-8-26(20)34-28/h2*1-20H;3-14H,1-2H3;1-16H;3-10,12-15H,2,11H2,1H3;4-12H,1-3H3;1-16H/b2*23-19+,24-20+;23-13+,24-14+;19-16+,20-15+;18-12+,19-13+;20-11+,21-12+;21-13+,22-14+
InChIKeyAINQPELNNIAKOC-HMIUUJSGSA-N
XLogP69.34
TPSA666.67 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds38
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004182.21
LogP ≤ 569.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

Analyze (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile (CID 157126277) is (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile is CCCn1c2cc(/C=C(\C#N)c3nc4ccccc4s3)sc2c2sc(/C=C(\C#N)c3nc4ccccc4s3)cc21.Cc1cc(/C=C(\C#N)c2ccc(C#N)s2)sc1-c1cc(C)c(-c2sc(/C=C(\C#N)c3ccc(C#N)s3)cc2C)s1.Cc1cc(/C=C(\C#N)c2nc3cc(C#N)ccc3o2)sc1-c1ccc(-c2sc(/C=C(\C#N)c3nc4cc(C#N)ccc4o3)cc2C)s1.N#C/C(=C\c1cc2sc(/C=C(\C#N)c3ccc4ccccc4n3)cc2s1)c1ccc2ccccc2n1.N#C/C(=C\c1ccc(-c2oc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)s6)oc6cccc(c2c34)c65)s1)c1ccccn1.N#C/C(=C\c1ccc(-c2sc3cccc4c5c(-c6ccc(/C=C(\C#N)c7ccccn7)o6)sc6cccc(c2c34)c65)o1)c1ccccn1.N#C/C(=C\c1sc2cccc3c4c(/C(C#N)=C/c5ccccn5)sc5cccc(c1c23)c54)c1ccccn1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile?
The InChIKey is AINQPELNNIAKOC-HMIUUJSGSA-N. The full InChI is InChI=1S/2C40H20N4O2S2.C36H18N6O2S3.C32H16N4S2.C31H19N5S4.C31H18N4S5.C30H16N4S2/c41-21-23(29-9-1-3-17-43-29)19-25-13-15-31(45-25)39-37-27-7-5-12-34-36(27)38(28-8-6-11-33(47-39)35(28)37)40(48-34)32-16-14-26(46-32)20-24(22-42)30-10-2-4-18-44-30;41-21-23(29-9-1-3-17-43-29)19-25-13-15-33(47-25)39-37-27-7-5-12-32-36(27)38(28-8-6-11-31(45-39)35(28)37)40(46-32)34-16-14-26(48-34)20-24(22-42)30-10-2-4-18-44-30;1-19-9-25(13-23(17-39)35-41-27-11-21(15-37)3-5-29(27)43-35)45-33(19)31-7-8-32(47-31)34-20(2)10-26(46-34)14-24(18-40)36-42-28-12-22(16-38)4-6-30(28)44-36;33-17-19(24-10-2-4-14-36-24)16-27-30-22-8-5-12-26-29(22)31(23-9-6-11-25(37-27)28(23)30)32(38-26)20(18-34)15-21-7-1-3-13-35-21;1-2-11-36-24-14-20(12-18(16-32)30-34-22-7-3-5-9-26(22)39-30)37-28(24)29-25(36)15-21(38-29)13-19(17-33)31-35-23-8-4-6-10-27(23)40-31;1-17-8-24(11-20(13-32)26-6-4-22(15-34)36-26)38-29(17)28-10-19(3)31(40-28)30-18(2)9-25(39-30)12-21(14-33)27-7-5-23(16-35)37-27;31-17-21(27-11-9-19-5-1-3-7-25(19)33-27)13-23-15-29-30(35-23)16-24(36-29)14-22(18-32)28-12-10-20-6-2-4-8-26(20)34-28/h2*1-20H;3-14H,1-2H3;1-16H;3-10,12-15H,2,11H2,1H3;4-12H,1-3H3;1-16H/b2*23-19+,24-20+;23-13+,24-14+;19-16+,20-15+;18-12+,19-13+;20-11+,21-12+;21-13+,22-14+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile has a molecular weight of 4182.21 g/mol, XLogP of 69.34, 38 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-[10-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enenitrile;2-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyano-1,3-benzoxazol-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]-1,3-benzoxazole-5-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]-4-methylthiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;(E)-2-[11-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]-3-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]furan-2-yl]-4,12-dithiapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]furan-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[11-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]thiophen-2-yl]-4,12-dioxapentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1(17),2,5,7,9(18),10,13,15-octaen-3-yl]thiophen-2-yl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[5-[(Z)-2-cyano-2-quinolin-2-ylethenyl]thieno[3,2-b]thiophen-2-yl]-2-quinolin-2-ylprop-2-enenitrile is sourced from PubChem (CID 157126277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).