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

• ChemBase ID: 81630
• Molecular Formular: C13H14Cl3NO2S
• Molecular Mass: 354.67976
• Monoisotopic Mass: 352.98108273
• SMILES: s1c(c(cc1C(C)(C)C)NC(=O)C(=C(Cl)Cl)Cl)C(=O)C
• Canonical SMILES: ClC(=C(C(=O)Nc1cc(sc1C(=O)C)C(C)(C)C)Cl)Cl
• InChI: InChI=1S/C13H14Cl3NO2S/c1-6(18)10-7(5-8(20-10)13(2,3)4)17-12(19)9(14)11(15)16/h5H,1-4H3,(H,17,19)
• InChIKey: DGYSSWIHCCHIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetyl-5-tert-butylthiophen-3-yl)-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-(2-acetyl-5-tert-butylthiophen-3-yl)-2,3,3-trichloroprop-2-enamide
• Synonyms: N1-[2-acetyl-5-(tert-butyl)-3-thienyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00108371
• PubChem SID: 162068749
• PubChem CID: 2777546

CALCULATED PROPERTIES

• Acid pKa: 11.220136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9085536
• LogD (pH = 7.4): 4.908492
• Log P: 4.9085546
• Molar Refractivity: 96.5023 cm^3
• Polarizability: 32.221928 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true