3-[3-(chloromethyl)benzamido]thiophene-2-carboxylic acid

• ChemBase ID: 81553
• Molecular Formular: C13H10ClNO3S
• Molecular Mass: 295.7414
• Monoisotopic Mass: 295.00699187
• SMILES: N(c1c(C(=O)O)scc1)C(=O)c1cccc(c1)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)Nc1ccsc1C(=O)O
• InChI: InChI=1S/C13H10ClNO3S/c14-7-8-2-1-3-9(6-8)12(16)15-10-4-5-19-11(10)13(17)18/h1-6H,7H2,(H,15,16)(H,17,18)
• InChIKey: RCPNLJLUIPTOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylic acid
• Synonyms: 3-{[3-(chloromethyl)benzoyl]amino}thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00122045
• PubChem SID: 162068672
• PubChem CID: 2777446

CALCULATED PROPERTIES

• Acid pKa: 3.5567737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9358265
• LogD (pH = 7.4): 0.51460755
• Log P: 3.872837
• Molar Refractivity: 75.6045 cm^3
• Polarizability: 27.700191 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true