2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

C27H14N8O2S4 — CID 165013300

IUPAC2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OC)cc4n(C)c3c2[nH]1
InChIInChI=1S/C27H14N8O2S4/c1-35-15-5-19(26-17(37-3)7-21(41-26)33-13(10-30)11-31)39-25(15)27-23(35)22-18(38-27)4-14(34-22)24-16(36-2)6-20(40-24)32-12(8-28)9-29/h4-7,34H,1-3H3
InChIKeyUWUASHDVNGGWFW-UHFFFAOYSA-N
MW610.73 g/mol
LogP7.65
Rot. Bonds6

About 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile

2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (PubChem CID 165013300) has the molecular formula C27H14N8O2S4 and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.

Molecular Properties

Compound Name2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
PubChem CID165013300
Molecular FormulaC27H14N8O2S4
Molecular Weight610.73 g/mol
Exact Mass610.01
IUPAC Name2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
SMILESCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OC)cc4n(C)c3c2[nH]1
InChIInChI=1S/C27H14N8O2S4/c1-35-15-5-19(26-17(37-3)7-21(41-26)33-13(10-30)11-31)39-25(15)27-23(35)22-18(38-27)4-14(34-22)24-16(36-2)6-20(40-24)32-12(8-28)9-29/h4-7,34H,1-3H3
InChIKeyUWUASHDVNGGWFW-UHFFFAOYSA-N
XLogP7.65
TPSA159.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile with MolForge

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Related Compounds

2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
CID 164991438
N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 164957410
2-[5-[17-[5-(diisocyanomethylideneamino)-3-methoxythiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile
CID 164998024
dibenzyl 6,15-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate
CID 167050721
dibenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,14-dicarboxylate
CID 167051132
tetrabenzyl 4,11-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,10,14,14-tetracarboxylate
CID 167050777
N-[5-[17-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide
CID 165086832
1-isocyano-N-[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-2,1,3-benzothiadiazol-4-yl]methanimidoyl cyanide
CID 165019326
2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 165030495
1-isocyano-N-[5-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[2,1,3]benzothiadiazolo[4,5-g][2,1,3]benzothiadiazol-10-yl]methanimidoyl cyanide
CID 165019327
N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[11-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;N-[11-(dicyanomethylideneamino)-3,10-dimethyl-7,14-dithia-3,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]-1-isocyanomethanimidoyl cyanide
CID 165098774
N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-4-methyl-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,3-dione
CID 165007373

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?
The IUPAC name of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile (CID 165013300) is 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile.
What is the SMILES notation for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?
The canonical SMILES for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is COc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc(-c5sc(N=C(C#N)C#N)cc5OC)cc4n(C)c3c2[nH]1.
What is the InChIKey of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?
The InChIKey is UWUASHDVNGGWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N8O2S4/c1-35-15-5-19(26-17(37-3)7-21(41-26)33-13(10-30)11-31)39-25(15)27-23(35)22-18(38-27)4-14(34-22)24-16(36-2)6-20(40-24)32-12(8-28)9-29/h4-7,34H,1-3H3.
What are the key properties of 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile?
2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile has a molecular weight of 610.73 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-7-methyl-3,14-dithia-7,10-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile is sourced from PubChem (CID 165013300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).