3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide

C16H9ClN2OS — CID 735385

IUPAC3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H9ClN2OS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-11-7-5-10(9-18)6-8-11/h1-8H,(H,19,20)
InChIKeyZEXHGNDTLDMPMI-UHFFFAOYSA-N
MW312.78 g/mol
LogP4.68
Rot. Bonds2

About 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 735385) has the molecular formula C16H9ClN2OS and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide
PubChem CID735385
Molecular FormulaC16H9ClN2OS
Molecular Weight312.78 g/mol
Exact Mass312.01
IUPAC Name3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C16H9ClN2OS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-11-7-5-10(9-18)6-8-11/h1-8H,(H,19,20)
InChIKeyZEXHGNDTLDMPMI-UHFFFAOYSA-N
XLogP4.68
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
CID 10073666
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[[(4-chlorophenyl)amino]carbonyl]-4-methylphenyl]-
CID 10411684
3-chloro-N-(2-((4-fluorophenyl)carbamoyl)-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 2796875
3-Chloro-N-(4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 606829
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1086050
2-(2,6-Dimethylanilino)-2-oxoethyl 3-chlorobenzo[b]thiophene-2-carbothioate
CID 2797531
N-phenyl-1-benzothiophene-2-carboxamide
CID 237071
N-hydroxy-6-(2-phenylacetamido)benzo[b]thiophene-2-carboxamide
CID 11255848
6-benzamido-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 11449785
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-5-fluorophenyl]-1-benzothiophene-2-carboxamide
CID 18376546
3-chloro-N-[4-methyl-2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 18376717
3-chloro-N-[2-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]-1-benzothiophene-2-carboxamide
CID 18376816

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide (CID 735385) is 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide is N#Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is ZEXHGNDTLDMPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2OS/c17-14-12-3-1-2-4-13(12)21-15(14)16(20)19-11-7-5-10(9-18)6-8-11/h1-8H,(H,19,20).
What are the key properties of 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 312.78 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-cyanophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 735385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).