N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]-2,3,3-trichloroprop-2-enamide

• ChemBase ID: 81765
• Molecular Formular: C19H18Cl3NO2S
• Molecular Mass: 430.77572
• Monoisotopic Mass: 429.01238286
• SMILES: s1c(c(cc1c1ccc(cc1)C(C)(C)C)NC(=O)C(=C(Cl)Cl)Cl)C(=O)C
• Canonical SMILES: ClC(=C(C(=O)Nc1cc(sc1C(=O)C)c1ccc(cc1)C(C)(C)C)Cl)Cl
• InChI: InChI=1S/C19H18Cl3NO2S/c1-10(24)16-13(23-18(25)15(20)17(21)22)9-14(26-16)11-5-7-12(8-6-11)19(2,3)4/h5-9H,1-4H3,(H,23,25)
• InChIKey: FCCXCYGAJNQALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]-2,3,3-trichloroprop-2-enamide
• IUPAC Traditional name: N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]-2,3,3-trichloroprop-2-enamide
• Synonyms: N-{2-acetyl-5-[4-(tert-butyl)phenyl]-3-thienyl}-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD01935303
• PubChem SID: 162068884
• PubChem CID: 2777733

CALCULATED PROPERTIES

• Acid pKa: 11.179979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.420046
• LogD (pH = 7.4): 6.419978
• Log P: 6.4200463
• Molar Refractivity: 121.6385 cm^3
• Polarizability: 43.01346 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false