methyl 3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase ID: 81159
• Molecular Formular: C9H6Cl3NO3S
• Molecular Mass: 314.57284
• Monoisotopic Mass: 312.9133971
• SMILES: N(c1c(C(=O)OC)scc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: COC(=O)c1sccc1NC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C9H6Cl3NO3S/c1-16-9(15)6-4(2-3-17-6)13-8(14)5(10)7(11)12/h2-3H,1H3,(H,13,14)
• InChIKey: NXTHHNYKGPPHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00120666
• PubChem SID: 162068278
• PubChem CID: 2777002

CALCULATED PROPERTIES

• Acid pKa: 10.962703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6768868
• LogD (pH = 7.4): 3.6767752
• Log P: 3.6768882
• Molar Refractivity: 79.6748 cm^3
• Polarizability: 25.819118 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true