1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide

C26H22N4O2S2 — CID 2452546

IUPAC1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
SMILESN#Cc1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)sc2c1CCCC2
InChIInChI=1S/C26H22N4O2S2/c27-13-19-17-5-1-3-7-21(17)33-25(19)29-23(31)15-9-11-16(12-10-15)24(32)30-26-20(14-28)18-6-2-4-8-22(18)34-26/h9-12H,1-8H2,(H,29,31)(H,30,32)
InChIKeyCMZDAPGINAIKSL-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.82
Rot. Bonds4

About 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide

1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide (PubChem CID 2452546) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
PubChem CID2452546
Molecular FormulaC26H22N4O2S2
Molecular Weight486.62 g/mol
Exact Mass486.12
IUPAC Name1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
SMILESN#Cc1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)sc2c1CCCC2
InChIInChI=1S/C26H22N4O2S2/c27-13-19-17-5-1-3-7-21(17)33-25(19)29-23(31)15-9-11-16(12-10-15)24(32)30-26-20(14-28)18-6-2-4-8-22(18)34-26/h9-12H,1-8H2,(H,29,31)(H,30,32)
InChIKeyCMZDAPGINAIKSL-UHFFFAOYSA-N
XLogP5.82
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 61116925
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274886
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
5-bromo-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carboxamide
CID 2970338
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,5-thiadiazole-3-carboxamide
CID 167903436

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide (CID 2452546) is 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide is N#Cc1c(NC(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)sc2c1CCCC2.
What is the InChIKey of 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide?
The InChIKey is CMZDAPGINAIKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c27-13-19-17-5-1-3-7-21(17)33-25(19)29-23(31)15-9-11-16(12-10-15)24(32)30-26-20(14-28)18-6-2-4-8-22(18)34-26/h9-12H,1-8H2,(H,29,31)(H,30,32).
What are the key properties of 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide?
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide has a molecular weight of 486.62 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 2452546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).