5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile

C27H15N5S4 — CID 123942851

IUPAC5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile
SMILESCCCn1c2cc(C=C(C#N)c3ccc(C#N)s3)sc2c2sc(C=C(C#N)c3ccc(C#N)s3)cc21
InChIInChI=1S/C27H15N5S4/c1-2-7-32-22-10-20(8-16(12-28)24-5-3-18(14-30)33-24)35-26(22)27-23(32)11-21(36-27)9-17(13-29)25-6-4-19(15-31)34-25/h3-6,8-11H,2,7H2,1H3
InChIKeyWEQBWGSYKVOSAV-UHFFFAOYSA-N
MW537.72 g/mol
LogP8.32
Rot. Bonds6

About 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile

5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile (PubChem CID 123942851) has the molecular formula C27H15N5S4 and a molecular weight of 537.72 g/mol. Its IUPAC name is 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile
PubChem CID123942851
Molecular FormulaC27H15N5S4
Molecular Weight537.72 g/mol
Exact Mass537.02
IUPAC Name5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile
SMILESCCCn1c2cc(C=C(C#N)c3ccc(C#N)s3)sc2c2sc(C=C(C#N)c3ccc(C#N)s3)cc21
InChIInChI=1S/C27H15N5S4/c1-2-7-32-22-10-20(8-16(12-28)24-5-3-18(14-30)33-24)35-26(22)27-23(32)11-21(36-27)9-17(13-29)25-6-4-19(15-31)34-25/h3-6,8-11H,2,7H2,1H3
InChIKeyWEQBWGSYKVOSAV-UHFFFAOYSA-N
XLogP8.32
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile with MolForge

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Related Compounds

5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
CID 122502641
2-[[16-(2,2-dicyanoethenyl)-3,13-dipropyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]propanedinitrile
CID 132594893
2-[[10-(2,2-dicyanoethenyl)-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]propanedinitrile
CID 167094852
(E)-3-[10-[7-[10-[(E)-2-carboxy-2-cyanoethenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-9,9-dihexylfluoren-2-yl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
CID 102429955
(E)-2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
CID 142736963
2,3-bis(5-trimethylstannylthiophen-2-yl)prop-2-enenitrile
CID 139035212
(E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile
CID 102575700
(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile
CID 140913430
(Z)-2-(2,1,3-benzothiadiazol-4-yl)-3-[5-[5-[5-[(Z)-2-(2,1,3-benzothiadiazol-4-yl)-2-cyanoethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]prop-2-enenitrile;(Z)-2-(2,1,3-benzothiadiazol-4-yl)-3-[10-[(Z)-2-(2,1,3-benzothiadiazol-4-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;(Z)-2-(2,1,3-benzothiadiazol-4-yl)-3-[5-[4-[5-[(Z)-2-(2,1,3-benzothiadiazol-4-yl)-2-cyanoethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enenitrile;(Z)-2-(2,1,3-benzothiadiazol-4-yl)-3-[5-[5-[(Z)-2-(2,1,3-benzothiadiazol-4-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;(E)-2-(1,3-benzothiazol-2-yl)-3-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enenitrile;(E)-3-[5-[4-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile;(E)-3-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile;(E)-3-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile;(E)-3-[5-[5-[5-[(E)-2-cyano-2-(1,3-thiazol-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 157268539
4-cyano-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41048065
5-(3-methylbutanoyl)thiophene-2-carbonitrile
CID 131428937
4-cyano-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136763

Frequently Asked Questions

What is the IUPAC name of 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile (CID 123942851) is 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile is CCCn1c2cc(C=C(C#N)c3ccc(C#N)s3)sc2c2sc(C=C(C#N)c3ccc(C#N)s3)cc21.
What is the InChIKey of 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile?
The InChIKey is WEQBWGSYKVOSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N5S4/c1-2-7-32-22-10-20(8-16(12-28)24-5-3-18(14-30)33-24)35-26(22)27-23(32)11-21(36-27)9-17(13-29)25-6-4-19(15-31)34-25/h3-6,8-11H,2,7H2,1H3.
What are the key properties of 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile?
5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile has a molecular weight of 537.72 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyano-2-[10-[2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 123942851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).