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

• ChemBase ID: 258346
• Molecular Formular: C13H10FNO3S
• Molecular Mass: 279.2868032
• Monoisotopic Mass: 279.03654241
• SMILES: c1(sc(c(c1)C)C(=O)O)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1cc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H10FNO3S/c1-7-5-10(19-11(7)13(17)18)15-12(16)8-3-2-4-9(14)6-8/h2-6H,1H3,(H,15,16)(H,17,18)
• InChIKey: FVCZUJLHRJCQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046302
• PubChem SID: 164314256
• PubChem CID: 16773934

CALCULATED PROPERTIES

• Acid pKa: 3.1719017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.154065
• LogD (pH = 7.4): 0.0066876253
• Log P: 3.457714
• Molar Refractivity: 70.1551 cm^3
• Polarizability: 25.509453 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%