3-(2-chloroacetamido)thiophene-2-carboxylic acid

• ChemBase ID: 81550
• Molecular Formular: C7H6ClNO3S
• Molecular Mass: 219.64544
• Monoisotopic Mass: 218.97569174
• SMILES: s1c(c(NC(=O)CCl)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1NC(=O)CCl
• InChI: InChI=1S/C7H6ClNO3S/c8-3-5(10)9-4-1-2-13-6(4)7(11)12/h1-2H,3H2,(H,9,10)(H,11,12)
• InChIKey: JAJLPBZRUPBQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(2-chloroacetamido)thiophene-2-carboxylic acid
• Synonyms: 3-[(2-chloroacetyl)amino]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00101413
• PubChem SID: 162068669
• PubChem CID: 2777444

CALCULATED PROPERTIES

• Acid pKa: 3.557863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.032782592
• LogD (pH = 7.4): -1.3885227
• Log P: 1.9687643
• Molar Refractivity: 49.8203 cm^3
• Polarizability: 18.30312 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true