5-(2-chlorobenzamido)-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 258228
• Molecular Formular: C13H10ClNO3S
• Molecular Mass: 295.7414
• Monoisotopic Mass: 295.00699187
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H10ClNO3S/c1-7-6-10(19-11(7)13(17)18)15-12(16)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,15,16)(H,17,18)
• InChIKey: ZWWUYGVPPJUZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorobenzamido)-3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorobenzamido)-3-methylthiophene-2-carboxylic acid
• Synonyms: 5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09048227
• PubChem SID: 164314138
• PubChem CID: 16775795

CALCULATED PROPERTIES

• Acid pKa: 3.1718736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.615377
• LogD (pH = 7.4): 0.4674985
• Log P: 3.919057
• Molar Refractivity: 74.7435 cm^3
• Polarizability: 27.694542 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%