3-[2-(4-bromophenyl)acetamido]thiophene-2-carboxylic acid

• ChemBase ID: 258439
• Molecular Formular: C13H10BrNO3S
• Molecular Mass: 340.1924
• Monoisotopic Mass: 338.95647619
• SMILES: c1(c(NC(=O)Cc2ccc(Br)cc2)ccs1)C(=O)O
• Canonical SMILES: O=C(Nc1ccsc1C(=O)O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C13H10BrNO3S/c14-9-3-1-8(2-4-9)7-11(16)15-10-5-6-19-12(10)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
• InChIKey: RWOCJQKCBJGZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-bromophenyl)acetamido]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[2-(4-bromophenyl)acetamido]thiophene-2-carboxylic acid
• Synonyms: 3-{[(4-bromophenyl)acetyl]amino}thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09948668
• PubChem SID: 164314349
• PubChem CID: 24709000

CALCULATED PROPERTIES

• Acid pKa: 3.5582287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0988836
• LogD (pH = 7.4): 0.67734754
• Log P: 4.034513
• Molar Refractivity: 77.4118 cm^3
• Polarizability: 28.758554 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 3.963

Product Information

• Purity: 95%