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

• ChemBase ID: 81629
• Molecular Formular: C14H8Cl4N2O2S
• Molecular Mass: 410.10252
• Monoisotopic Mass: 407.90605923
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)NC(=O)C(=C(Cl)Cl)Cl)C(=O)N
• Canonical SMILES: Clc1ccc(cc1)c1cc(c(s1)C(=O)N)NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C14H8Cl4N2O2S/c15-7-3-1-6(2-4-7)9-5-8(11(23-9)13(19)21)20-14(22)10(16)12(17)18/h1-5H,(H2,19,21)(H,20,22)
• InChIKey: MNFIFYSKSZMJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00106121
• PubChem SID: 162068748
• PubChem CID: 2777543

CALCULATED PROPERTIES

• Acid pKa: 11.070938
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7720265
• LogD (pH = 7.4): 4.77194
• Log P: 4.7720275
• Molar Refractivity: 106.453 cm^3
• Polarizability: 36.84808 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true