2,3,3-trichloro-N-[6-(pyridin-2-ylsulfanyl)pyridin-3-yl]prop-2-enamide

• ChemBase ID: 79409
• Molecular Formular: C13H8Cl3N3OS
• Molecular Mass: 360.64612
• Monoisotopic Mass: 358.94536593
• SMILES: N(c1cnc(cc1)Sc1ncccc1)C(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Sc1ccccn1
• InChI: InChI=1S/C13H8Cl3N3OS/c14-11(12(15)16)13(20)19-8-4-5-10(18-7-8)21-9-3-1-2-6-17-9/h1-7H,(H,19,20)
• InChIKey: KNJGVCXGEZXRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-[6-(pyridin-2-ylsulfanyl)pyridin-3-yl]prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-[6-(pyridin-2-ylsulfanyl)pyridin-3-yl]prop-2-enamide
• Synonyms: N1-[6-(2-pyridylthio)-3-pyridyl]-2,3,3-trichloroacrylamide

Database IDs

• MDL Number: MFCD00829042
• PubChem SID: 162044172
• PubChem CID: 2775063

CALCULATED PROPERTIES

• Acid pKa: 11.6824465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.052502
• LogD (pH = 7.4): 4.0528235
• Log P: 4.05285
• Molar Refractivity: 99.7569 cm^3
• Polarizability: 33.312584 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true