4-methyl-3-[2-(thiophen-2-yl)acetamido]benzoic acid

• ChemBase ID: 57833
• Molecular Formular: C14H13NO3S
• Molecular Mass: 275.32292
• Monoisotopic Mass: 275.06161428
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)Cc1sccc1
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)O)Cc1cccs1
• InChI: InChI=1S/C14H13NO3S/c1-9-4-5-10(14(17)18)7-12(9)15-13(16)8-11-3-2-6-19-11/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: BTQSCGUAVSVSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[2-(thiophen-2-yl)acetamido]benzoic acid
• IUPAC Traditional name: 4-methyl-3-[2-(thiophen-2-yl)acetamido]benzoic acid
• Synonyms: 4-Methyl-3-[(2-thienylacetyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01434376
• PubChem SID: 162062596
• PubChem CID: 16796034

CALCULATED PROPERTIES

• Acid pKa: 4.1285048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7426138
• LogD (pH = 7.4): 0.04837716
• Log P: 3.1291816
• Molar Refractivity: 74.8302 cm^3
• Polarizability: 27.577837 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false