3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid

C18H18N2O2S — CID 70493776

IUPAC3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
SMILESCC(Sc1nc2ccccc2[nH]1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18N2O2S/c1-12(14(17(21)22)11-13-7-3-2-4-8-13)23-18-19-15-9-5-6-10-16(15)20-18/h2-10,12,14H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyDJZPRQASJGZRIE-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.99
Rot. Bonds6

About 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid

3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid (PubChem CID 70493776) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
PubChem CID70493776
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
SMILESCC(Sc1nc2ccccc2[nH]1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H18N2O2S/c1-12(14(17(21)22)11-13-7-3-2-4-8-13)23-18-19-15-9-5-6-10-16(15)20-18/h2-10,12,14H,11H2,1H3,(H,19,20)(H,21,22)
InChIKeyDJZPRQASJGZRIE-UHFFFAOYSA-N
XLogP3.99
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-methylpropanamide
CID 7756102
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
2-(1H-benzimidazol-2-ylsulfanyl)-3-methylbutanehydrazide
CID 63581693
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072
N'-[(2R)-2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]benzohydrazide
CID 40520069
[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate
CID 70459322
2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-3-phenylpropanoic acid
CID 57371568

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid (CID 70493776) is 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid is CC(Sc1nc2ccccc2[nH]1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid?
The InChIKey is DJZPRQASJGZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-12(14(17(21)22)11-13-7-3-2-4-8-13)23-18-19-15-9-5-6-10-16(15)20-18/h2-10,12,14H,11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid?
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid has a molecular weight of 326.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid is sourced from PubChem (CID 70493776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).