4-methyl-3-(5-methylthiophene-3-amido)benzoic acid

• ChemBase ID: 57832
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: Cc1c(cc(C(=O)O)cc1)NC(=O)c1csc(C)c1
• Canonical SMILES: Cc1scc(c1)C(=O)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C14H13NO3S/c1-8-3-4-10(14(17)18)6-12(8)15-13(16)11-5-9(2)19-7-11/h3-7H,1-2H3,(H,15,16)(H,17,18)
• InChIKey: BFLTWNPRIPGHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(5-methylthiophene-3-amido)benzoic acid
• IUPAC Traditional name: 4-methyl-3-(5-methylthiophene-3-amido)benzoic acid
• Synonyms: 4-Methyl-3-{[(5-methyl-3-thienyl)carbonyl]-amino}benzoic acid

Database IDs

• MDL Number: MFCD01434382
• PubChem SID: 162062595
• PubChem CID: 45032975

CALCULATED PROPERTIES

• Acid pKa: 4.127578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2749872
• LogD (pH = 7.4): 0.581039
• Log P: 3.6624377
• Molar Refractivity: 76.051 cm^3
• Polarizability: 27.49287 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false