3-methyl-4-(thiophene-2-amido)benzoic acid

• ChemBase ID: 244015
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: C(=O)(Nc1c(cc(C(=O)O)cc1)C)c1sccc1
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C13H11NO3S/c1-8-7-9(13(16)17)4-5-10(8)14-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,14,15)(H,16,17)
• InChIKey: GDKNIJWRYXSJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(thiophene-2-amido)benzoic acid
• IUPAC Traditional name: 3-methyl-4-(thiophene-2-amido)benzoic acid
• Synonyms: 3-methyl-4-(thiophene-2-amido)benzoic acid

Database IDs

• MDL Number: MFCD06623944
• PubChem SID: 164299925
• PubChem CID: 1266315

CALCULATED PROPERTIES

• Acid pKa: 4.1555285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7881556
• LogD (pH = 7.4): 0.085760266
• Log P: 3.1490164
• Molar Refractivity: 70.7788 cm^3
• Polarizability: 25.742718 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%