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

• ChemBase ID: 11078
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: C(=O)(Cc1sccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(Cc1cccs1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO3S/c15-12(8-11-5-2-6-18-11)14-10-4-1-3-9(7-10)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: QERCSVAAGLVTFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(thiophen-2-yl)acetamido]benzoic acid
• IUPAC Traditional name: 3-[2-(thiophen-2-yl)acetamido]benzoic acid
• Synonyms: 3-(2-Thiophen-2-yl-acetylamino)-benzoic acid

Database IDs

• CAS Number: 206983-05-3
• MDL Number: MFCD01434377
• PubChem SID: 160974385
• PubChem CID: 779618

CALCULATED PROPERTIES

• Acid pKa: 3.9195728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0289251
• LogD (pH = 7.4): -0.587609
• Log P: 2.6157603
• Molar Refractivity: 69.789 cm^3
• Polarizability: 25.819647 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