5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide

• ChemBase ID: 81766
• Molecular Formular: C18H17Cl3N2O2S
• Molecular Mass: 431.76378
• Monoisotopic Mass: 430.00763183
• SMILES: s1c(c(cc1c1ccc(cc1)C(C)(C)C)NC(=O)C(=C(Cl)Cl)Cl)C(=O)N
• Canonical SMILES: ClC(=C(C(=O)Nc1cc(sc1C(=O)N)c1ccc(cc1)C(C)(C)C)Cl)Cl
• InChI: InChI=1S/C18H17Cl3N2O2S/c1-18(2,3)10-6-4-9(5-7-10)12-8-11(14(26-12)16(22)24)23-17(25)13(19)15(20)21/h4-8H,1-3H3,(H2,22,24)(H,23,25)
• InChIKey: ALAUUQOTDQKXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• Synonyms: 5-[4-(tert-butyl)phenyl]-3-[(2,3,3-trichloroallanoyl)amino]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD01935316
• PubChem SID: 162068885
• PubChem CID: 2777735

CALCULATED PROPERTIES

• Acid pKa: 11.071111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.713038
• LogD (pH = 7.4): 5.7129517
• Log P: 5.7130394
• Molar Refractivity: 120.3141 cm^3
• Polarizability: 42.14358 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false