4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid

C17H16N2O4S — CID 66622080

IUPAC4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCOc1cc2nc(SCc3ccc(C(=O)O)cc3)[nH]c2cc1OC
InChIInChI=1S/C17H16N2O4S/c1-22-14-7-12-13(8-15(14)23-2)19-17(18-12)24-9-10-3-5-11(6-4-10)16(20)21/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPQCRDGSWCQOMEH-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.57
Rot. Bonds6

About 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid

4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 66622080) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID66622080
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCOc1cc2nc(SCc3ccc(C(=O)O)cc3)[nH]c2cc1OC
InChIInChI=1S/C17H16N2O4S/c1-22-14-7-12-13(8-15(14)23-2)19-17(18-12)24-9-10-3-5-11(6-4-10)16(20)21/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyPQCRDGSWCQOMEH-UHFFFAOYSA-N
XLogP3.57
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzimidazole-1-carboxylate
CID 38112338
[4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)-2-methoxyphenyl] benzoate
CID 19098794
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide
CID 84616845
methyl 4-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 2369074
N-(2,4-dimethylphenyl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
CID 1269715
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanyl]acetic acid
CID 5220208
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methylsulfanyl]acetic acid
CID 104570586
6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 3343828
N-(4-aminothiophen-3-yl)-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzamide
CID 10295050
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)acetic acid
CID 61366087
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 7225507
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methoxyaniline
CID 28550566

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid (CID 66622080) is 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid is COc1cc2nc(SCc3ccc(C(=O)O)cc3)[nH]c2cc1OC.
What is the InChIKey of 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is PQCRDGSWCQOMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-14-7-12-13(8-15(14)23-2)19-17(18-12)24-9-10-3-5-11(6-4-10)16(20)21/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 344.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66622080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).