1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid

C20H23N3O2S — CID 134083431

IUPAC1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid
SMILESCSc1cccc(Nc2nc3cc(C(=O)O)ccc3n2CCC(C)C)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)9-10-23-18-8-7-14(19(24)25)11-17(18)22-20(23)21-15-5-4-6-16(12-15)26-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyMHNQVJXWGHEONV-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.25
Rot. Bonds7

About 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid

1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid (PubChem CID 134083431) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid
PubChem CID134083431
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid
SMILESCSc1cccc(Nc2nc3cc(C(=O)O)ccc3n2CCC(C)C)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)9-10-23-18-8-7-14(19(24)25)11-17(18)22-20(23)21-15-5-4-6-16(12-15)26-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)(H,24,25)
InChIKeyMHNQVJXWGHEONV-UHFFFAOYSA-N
XLogP5.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid
CID 134083430
2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 67229775
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-tert-butyl-3-(3-methylbutyl)benzimidazole-5-carboxylic acid
CID 82768908
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82768907
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285
3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid
CID 87422339
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
4-fluoro-3-[(3-methylsulfanylanilino)methyl]benzoic acid
CID 107452349

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid (CID 134083431) is 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid is CSc1cccc(Nc2nc3cc(C(=O)O)ccc3n2CCC(C)C)c1.
What is the InChIKey of 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid?
The InChIKey is MHNQVJXWGHEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(2)9-10-23-18-8-7-14(19(24)25)11-17(18)22-20(23)21-15-5-4-6-16(12-15)26-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)(H,24,25).
What are the key properties of 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid?
1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid has a molecular weight of 369.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-(3-methylsulfanylanilino)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134083431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).