3-(2-chloroacetamido)thiophene-2-carboxamide

• ChemBase ID: 81584
• Molecular Formular: C7H7ClN2O2S
• Molecular Mass: 218.66068
• Monoisotopic Mass: 217.99167615
• SMILES: s1c(c(NC(=O)CCl)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1sccc1NC(=O)CCl
• InChI: InChI=1S/C7H7ClN2O2S/c8-3-5(11)10-4-1-2-13-6(4)7(9)12/h1-2H,3H2,(H2,9,12)(H,10,11)
• InChIKey: BBVRQYVPKGMKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00122149
• PubChem SID: 162068703
• PubChem CID: 2777479

CALCULATED PROPERTIES

• Acid pKa: 11.545182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1618212
• LogD (pH = 7.4): 1.1617931
• Log P: 1.1618216
• Molar Refractivity: 51.6425 cm^3
• Polarizability: 18.75286 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true