6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid

C14H16N2O3S — CID 20528479

IUPAC6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid
SMILESCSCCCC(=O)c1cc2nc(C(=O)O)[nH]c2cc1C
InChIInChI=1S/C14H16N2O3S/c1-8-6-10-11(16-13(15-10)14(18)19)7-9(8)12(17)4-3-5-20-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyRPAFHEFVGNQKKD-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.90
Rot. Bonds6

About 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid

6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid (PubChem CID 20528479) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid
PubChem CID20528479
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid
SMILESCSCCCC(=O)c1cc2nc(C(=O)O)[nH]c2cc1C
InChIInChI=1S/C14H16N2O3S/c1-8-6-10-11(16-13(15-10)14(18)19)7-9(8)12(17)4-3-5-20-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyRPAFHEFVGNQKKD-UHFFFAOYSA-N
XLogP2.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid (CID 20528479) is 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid is CSCCCC(=O)c1cc2nc(C(=O)O)[nH]c2cc1C.
What is the InChIKey of 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid?
The InChIKey is RPAFHEFVGNQKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-6-10-11(16-13(15-10)14(18)19)7-9(8)12(17)4-3-5-20-2/h6-7H,3-5H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid?
6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(4-methylsulfanylbutanoyl)-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 20528479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).