N-(2-acetylthiophen-3-yl)-2-chloroacetamide

• ChemBase ID: 81554
• Molecular Formular: C8H8ClNO2S
• Molecular Mass: 217.67262
• Monoisotopic Mass: 216.99642718
• SMILES: N(c1c(scc1)C(=O)C)C(=O)CCl
• Canonical SMILES: CC(=O)c1sccc1NC(=O)CCl
• InChI: InChI=1S/C8H8ClNO2S/c1-5(11)8-6(2-3-13-8)10-7(12)4-9/h2-3H,4H2,1H3,(H,10,12)
• InChIKey: WIOQWQZEDZOZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetylthiophen-3-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-acetylthiophen-3-yl)-2-chloroacetamide
• Synonyms: N1-(2-acetyl-3-thienyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00122046
• PubChem SID: 162068673
• PubChem CID: 2777447

CALCULATED PROPERTIES

• Acid pKa: 11.676428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8688287
• LogD (pH = 7.4): 1.8688071
• Log P: 1.8688289
• Molar Refractivity: 52.9669 cm^3
• Polarizability: 19.57407 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant