methyl 5-(4-chlorophenyl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase ID: 81600
• Molecular Formular: C15H9Cl4NO3S
• Molecular Mass: 425.11386
• Monoisotopic Mass: 422.90572487
• SMILES: s1c(c(cc1c1ccc(cc1)Cl)NC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)C(=C(Cl)Cl)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H9Cl4NO3S/c1-23-15(22)12-9(20-14(21)11(17)13(18)19)6-10(24-12)7-2-4-8(16)5-3-7/h2-6H,1H3,(H,20,21)
• InChIKey: OPBGKKANJLVGPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00112045
• PubChem SID: 162068719
• PubChem CID: 2777498

CALCULATED PROPERTIES

• Acid pKa: 10.913537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.924863
• LogD (pH = 7.4): 5.924738
• Log P: 5.9248643
• Molar Refractivity: 109.3999 cm^3
• Polarizability: 38.43912 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false