5-(2-chloro-4-fluorobenzamido)-3-methylthiophene-2-carboxylic acid

• ChemBase ID: 258157
• Molecular Formular: C13H9ClFNO3S
• Molecular Mass: 313.7318632
• Monoisotopic Mass: 312.99757005
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H9ClFNO3S/c1-6-4-10(20-11(6)13(18)19)16-12(17)8-3-2-7(15)5-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19)
• InChIKey: XDXNWGSHUJVNTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorobenzamido)-3-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chloro-4-fluorobenzamido)-3-methylthiophene-2-carboxylic acid
• Synonyms: 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09044732
• PubChem SID: 164314067
• PubChem CID: 16772417

CALCULATED PROPERTIES

• Acid pKa: 3.1718738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7580806
• LogD (pH = 7.4): 0.6103751
• Log P: 4.061759
• Molar Refractivity: 74.9599 cm^3
• Polarizability: 27.488632 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.65

Product Information

• Purity: 95%