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

• ChemBase ID: 11079
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: C(=O)(Cc1sccc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Cc1cccs1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO3S/c15-12(8-11-2-1-7-18-11)14-10-5-3-9(4-6-10)13(16)17/h1-7H,8H2,(H,14,15)(H,16,17)
• InChIKey: FEUPGOFYXFJWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiophen-2-yl)acetamido]benzoic acid
• IUPAC Traditional name: 4-[2-(thiophen-2-yl)acetamido]benzoic acid
• Synonyms: 4-(2-Thiophen-2-yl-acetylamino)-benzoic acid

Database IDs

• CAS Number: 436088-76-5
• MDL Number: MFCD00450890
• PubChem SID: 160974386
• PubChem CID: 649392

CALCULATED PROPERTIES

• Acid pKa: 4.159758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.258918
• LogD (pH = 7.4): -0.44466963
• Log P: 2.6157603
• Molar Refractivity: 69.789 cm^3
• Polarizability: 25.819527 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