N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide

C23H16ClN3OS — CID 1217866

IUPACN-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H16ClN3OS/c1-13-10-11-14(22-25-16-7-3-4-8-17(16)26-22)12-18(13)27-23(28)21-20(24)15-6-2-5-9-19(15)29-21/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyUQSWCZZASGSYDQ-UHFFFAOYSA-N
MW417.92 g/mol
LogP6.66
Rot. Bonds3

About N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 1217866) has the molecular formula C23H16ClN3OS and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID1217866
Molecular FormulaC23H16ClN3OS
Molecular Weight417.92 g/mol
Exact Mass417.07
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H16ClN3OS/c1-13-10-11-14(22-25-16-7-3-4-8-17(16)26-22)12-18(13)27-23(28)21-20(24)15-6-2-5-9-19(15)29-21/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyUQSWCZZASGSYDQ-UHFFFAOYSA-N
XLogP6.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 1217866) is N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide is Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is UQSWCZZASGSYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3OS/c1-13-10-11-14(22-25-16-7-3-4-8-17(16)26-22)12-18(13)27-23(28)21-20(24)15-6-2-5-9-19(15)29-21/h2-12H,1H3,(H,25,26)(H,27,28).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 6.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1217866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).