N-(2-acetyl-5-phenylthiophen-3-yl)-2,3,3-trichloroprop-2-enamide

• ChemBase ID: 81631
• Molecular Formular: C15H10Cl3NO2S
• Molecular Mass: 374.6694
• Monoisotopic Mass: 372.94978261
• SMILES: s1c(c(cc1c1ccccc1)NC(=O)C(=C(Cl)Cl)Cl)C(=O)C
• Canonical SMILES: ClC(=C(C(=O)Nc1cc(sc1C(=O)C)c1ccccc1)Cl)Cl
• InChI: InChI=1S/C15H10Cl3NO2S/c1-8(20)13-10(19-15(21)12(16)14(17)18)7-11(22-13)9-5-3-2-4-6-9/h2-7H,1H3,(H,19,21)
• InChIKey: XWRLHRPGLBLETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetyl-5-phenylthiophen-3-yl)-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-(2-acetyl-5-phenylthiophen-3-yl)-2,3,3-trichloroprop-2-enamide
• Synonyms: N1-(2-acetyl-5-phenyl-3-thienyl)-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00113693
• PubChem SID: 162068750
• PubChem CID: 626643

CALCULATED PROPERTIES

• Polarizability: 35.76322 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.179835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8749895
• LogD (pH = 7.4): 4.874922
• Log P: 4.8749905
• Molar Refractivity: 102.9726 cm^3