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

C22H19N3O3S — CID 10201295

IUPAC2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Sc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-24-17-9-5-14(21(23)26)11-18(17)25-22/h3-12H,1-2H3,(H2,23,26)(H,24,25)
InChIKeyKQFWAHJPCZAWRR-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.50
Rot. Bonds6

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

2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 10201295) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
PubChem CID10201295
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(Sc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1OC
InChIInChI=1S/C22H19N3O3S/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-24-17-9-5-14(21(23)26)11-18(17)25-22/h3-12H,1-2H3,(H2,23,26)(H,24,25)
InChIKeyKQFWAHJPCZAWRR-UHFFFAOYSA-N
XLogP4.50
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide (CID 10201295) is 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is COc1ccc(Sc2ccc(-c3nc4ccc(C(N)=O)cc4[nH]3)cc2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is KQFWAHJPCZAWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-24-17-9-5-14(21(23)26)11-18(17)25-22/h3-12H,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide?
2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 10201295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).