2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide

C21H17N3O2S — CID 58961525

IUPAC2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(Sc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)c1
InChIInChI=1S/C21H17N3O2S/c1-26-15-3-2-4-17(12-15)27-16-8-5-13(6-9-16)21-23-18-10-7-14(20(22)25)11-19(18)24-21/h2-12H,1H3,(H2,22,25)(H,23,24)
InChIKeyBDWGIUYERCLROD-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.49
Rot. Bonds5

About 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide

2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 58961525) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID58961525
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cccc(Sc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)c1
InChIInChI=1S/C21H17N3O2S/c1-26-15-3-2-4-17(12-15)27-16-8-5-13(6-9-16)21-23-18-10-7-14(20(22)25)11-19(18)24-21/h2-12H,1H3,(H2,22,25)(H,23,24)
InChIKeyBDWGIUYERCLROD-UHFFFAOYSA-N
XLogP4.49
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (CID 58961525) is 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is COc1cccc(Sc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is BDWGIUYERCLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-26-15-3-2-4-17(12-15)27-16-8-5-13(6-9-16)21-23-18-10-7-14(20(22)25)11-19(18)24-21/h2-12H,1H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 58961525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).