5-(4-methoxyphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide

• ChemBase ID: 81640
• Molecular Formular: C15H11Cl3N2O3S
• Molecular Mass: 405.68344
• Monoisotopic Mass: 403.95559626
• SMILES: s1c(c(cc1c1ccc(cc1)OC)NC(=O)C(=C(Cl)Cl)Cl)C(=O)N
• Canonical SMILES: COc1ccc(cc1)c1cc(c(s1)C(=O)N)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C15H11Cl3N2O3S/c1-23-8-4-2-7(3-5-8)10-6-9(12(24-10)14(19)21)20-15(22)11(16)13(17)18/h2-6H,1H3,(H2,19,21)(H,20,22)
• InChIKey: JEYBELVZEQDQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxamide
• Synonyms: 5-(4-methoxyphenyl)-3-[(2,3,3-trichloroacryloyl)amino]thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00122336
• PubChem SID: 162068759
• PubChem CID: 2777560

CALCULATED PROPERTIES

• Acid pKa: 11.071305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0103106
• LogD (pH = 7.4): 4.0102243
• Log P: 4.0103116
• Molar Refractivity: 108.1114 cm^3
• Polarizability: 37.457333 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true