2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid

C17H16N2O3S — CID 70493239

IUPAC2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESCCSc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(OC)c1
InChIInChI=1S/C17H16N2O3S/c1-3-23-11-5-6-12(15(9-11)22-2)16-18-13-7-4-10(17(20)21)8-14(13)19-16/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCCZFATQCERISEZ-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.05
Rot. Bonds5

About 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid

2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 70493239) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID70493239
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
SMILESCCSc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(OC)c1
InChIInChI=1S/C17H16N2O3S/c1-3-23-11-5-6-12(15(9-11)22-2)16-18-13-7-4-10(17(20)21)8-14(13)19-16/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCCZFATQCERISEZ-UHFFFAOYSA-N
XLogP4.05
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 70492577
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
ethyl 2-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-3-methoxyphenyl]sulfanylacetate
CID 19821929
ethyl 4-[2-(2,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-3-methyl-4-oxobutanoate
CID 70558649
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride
CID 88711769
4-(7,7-dimethyl-6-oxo-1,5-dihydropyrrolo[2,3-f]benzimidazol-2-yl)-3-methoxybenzoic acid
CID 21272689
2-(2-methylsulfanylphenyl)-3H-benzimidazole-5-carboxylic acid
CID 79217746
3-methoxy-4-(7H-purin-8-yl)benzoic acid
CID 13284530

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid (CID 70493239) is 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid is CCSc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)c(OC)c1.
What is the InChIKey of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is CCZFATQCERISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-23-11-5-6-12(15(9-11)22-2)16-18-13-7-4-10(17(20)21)8-14(13)19-16/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid?
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 328.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 70493239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).