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

C26H22N4O2S2 — CID 4642174

IUPAC1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
SMILESN#Cc1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2)sc2c1CCCC2
InChIInChI=1S/C26H22N4O2S2/c27-13-19-17-8-1-3-10-21(17)33-25(19)29-23(31)15-6-5-7-16(12-15)24(32)30-26-20(14-28)18-9-2-4-11-22(18)34-26/h5-7,12H,1-4,8-11H2,(H,29,31)(H,30,32)
InChIKeyAUULENVMZYFAFX-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.82
Rot. Bonds4

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

1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide (PubChem CID 4642174) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
PubChem CID4642174
Molecular FormulaC26H22N4O2S2
Molecular Weight486.62 g/mol
Exact Mass486.12
IUPAC Name1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
SMILESN#Cc1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2)sc2c1CCCC2
InChIInChI=1S/C26H22N4O2S2/c27-13-19-17-8-1-3-10-21(17)33-25(19)29-23(31)15-6-5-7-16(12-15)24(32)30-26-20(14-28)18-9-2-4-11-22(18)34-26/h5-7,12H,1-4,8-11H2,(H,29,31)(H,30,32)
InChIKeyAUULENVMZYFAFX-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

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

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-iodobenzamide
CID 3353734
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-sulfamoylbenzamide
CID 25044635
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274886
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)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
CID 159224001
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide (CID 4642174) is 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide is N#Cc1c(NC(=O)c2cccc(C(=O)Nc3sc4c(c3C#N)CCCC4)c2)sc2c1CCCC2.
What is the InChIKey of 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is AUULENVMZYFAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c27-13-19-17-8-1-3-10-21(17)33-25(19)29-23(31)15-6-5-7-16(12-15)24(32)30-26-20(14-28)18-9-2-4-11-22(18)34-26/h5-7,12H,1-4,8-11H2,(H,29,31)(H,30,32).
What are the key properties of 1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-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,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 4642174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).