methyl 5-(thiophen-3-yl)-3-(trichloroprop-2-enamido)thiophene-2-carboxylate

• ChemBase ID: 81636
• Molecular Formular: C13H8Cl3NO3S2
• Molecular Mass: 396.69652
• Monoisotopic Mass: 394.90111816
• SMILES: s1c(c(cc1c1cscc1)NC(=O)C(=C(Cl)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1NC(=O)C(=C(Cl)Cl)Cl)c1ccsc1
• InChI: InChI=1S/C13H8Cl3NO3S2/c1-20-13(19)10-7(17-12(18)9(14)11(15)16)4-8(22-10)6-2-3-21-5-6/h2-5H,1H3,(H,17,18)
• InChIKey: QWRNDVRYWMYRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00112757
• PubChem SID: 162068755
• PubChem CID: 548166

CALCULATED PROPERTIES

• Acid pKa: 10.911216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.10126
• LogD (pH = 7.4): 5.1011343
• Log P: 5.1012616
• Molar Refractivity: 101.7009 cm^3
• Polarizability: 35.273235 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false