2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide

C17H17N3O2S — CID 70492577

IUPAC2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCCSc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(OC)c1
InChIInChI=1S/C17H17N3O2S/c1-3-23-11-5-6-12(15(9-11)22-2)17-19-13-7-4-10(16(18)21)8-14(13)20-17/h4-9H,3H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyHUVCDKZGHKNPPK-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.45
Rot. Bonds5

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

2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 70492577) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide
PubChem CID70492577
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide
SMILESCCSc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(OC)c1
InChIInChI=1S/C17H17N3O2S/c1-3-23-11-5-6-12(15(9-11)22-2)17-19-13-7-4-10(16(18)21)8-14(13)20-17/h4-9H,3H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyHUVCDKZGHKNPPK-UHFFFAOYSA-N
XLogP3.45
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 70493239
2-(2-methoxy-4-propyl-3-sulfanylphenyl)-3H-benzimidazole-5-carboxamide
CID 70492761
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-(2-methoxy-4-prop-2-ynoxyphenyl)-3H-benzimidazole-5-carbonyl chloride
CID 88711769
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(dimethylamino)ethyl 2-[4-[6-[2-(dimethylamino)ethoxycarbonyl]-1H-benzimidazol-2-yl]-2,5-dimethoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 138618318
2-(2,5-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370448
5-carbamoyl-2-[5-chloro-2-(6-methoxycarbonyl-1H-benzimidazol-2-yl)phenyl]benzoic acid
CID 155004174
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419
2-(2-methoxy-4-prop-2-enylsulfanylphenyl)-3H-imidazo[4,5-c]pyridine
CID 19822016
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide (CID 70492577) is 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide is CCSc1ccc(-c2nc3ccc(C(N)=O)cc3[nH]2)c(OC)c1.
What is the InChIKey of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is HUVCDKZGHKNPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-23-11-5-6-12(15(9-11)22-2)17-19-13-7-4-10(16(18)21)8-14(13)20-17/h4-9H,3H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide?
2-(4-ethylsulfanyl-2-methoxyphenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 3.45, 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-carboxamide is sourced from PubChem (CID 70492577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).