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

• ChemBase ID: 95702
• Molecular Formular: C14H8Cl3FN2O2S
• Molecular Mass: 393.6479232
• Monoisotopic Mass: 391.93560977
• SMILES: s1c(c(cc1c1ccc(cc1)F)NC(=O)C(=C(Cl)Cl)Cl)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)c1cc(c(s1)C(=O)N)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H8Cl3FN2O2S/c15-10(12(16)17)14(22)20-8-5-9(23-11(8)13(19)21)6-1-3-7(18)4-2-6/h1-5H,(H2,19,21)(H,20,22)
• InChIKey: MZGRFVSMCIHHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00106572
• PubChem SID: 162082351
• PubChem CID: 2780257

CALCULATED PROPERTIES

• Acid pKa: 11.0711355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3106837
• LogD (pH = 7.4): 4.3105974
• Log P: 4.310685
• Molar Refractivity: 101.8646 cm^3
• Polarizability: 34.68437 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true