2-[2-(thiophen-2-yl)acetamido]benzoic acid

• ChemBase ID: 12514
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: c1c(c(ccc1)C(=O)O)NC(=O)Cc1sccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)Cc1cccs1
• InChI: InChI=1S/C13H11NO3S/c15-12(8-9-4-3-7-18-9)14-11-6-2-1-5-10(11)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: YBFXZOGWPLCRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-yl)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(thiophen-2-yl)acetamido]benzoic acid
• Synonyms: 2-(2-Thiophen-2-yl-acetylamino)-benzoic acid

Database IDs

• CAS Number: 330635-60-4
• MDL Number: MFCD00980015
• PubChem SID: 160975821
• PubChem CID: 652212

CALCULATED PROPERTIES

• Acid pKa: 3.5595906
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3314433
• LogD (pH = 7.4): -0.09095771
• Log P: 3.2657602
• Molar Refractivity: 69.789 cm^3
• Polarizability: 25.821402 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