N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

C22H14ClN3OS — CID 4246134

IUPACN-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H14ClN3OS/c23-19-14-8-2-6-12-18(14)28-20(19)22(27)26-15-9-3-1-7-13(15)21-24-16-10-4-5-11-17(16)25-21/h1-12H,(H,24,25)(H,26,27)
InChIKeyQYPOCIIAOJYWGF-UHFFFAOYSA-N
MW403.89 g/mol
LogP6.35
Rot. Bonds3

About N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 4246134) has the molecular formula C22H14ClN3OS and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID4246134
Molecular FormulaC22H14ClN3OS
Molecular Weight403.89 g/mol
Exact Mass403.05
IUPAC NameN-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H14ClN3OS/c23-19-14-8-2-6-12-18(14)28-20(19)22(27)26-15-9-3-1-7-13(15)21-24-16-10-4-5-11-17(16)25-21/h1-12H,(H,24,25)(H,26,27)
InChIKeyQYPOCIIAOJYWGF-UHFFFAOYSA-N
XLogP6.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.89
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 4246134) is N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is QYPOCIIAOJYWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3OS/c23-19-14-8-2-6-12-18(14)28-20(19)22(27)26-15-9-3-1-7-13(15)21-24-16-10-4-5-11-17(16)25-21/h1-12H,(H,24,25)(H,26,27).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 6.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4246134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).