(4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-(ethylsulfanyl)pyridine-3-carboxylate

• ChemBase ID: 84652
• Molecular Formular: C13H11Cl2N3O3S
• Molecular Mass: 360.21574
• Monoisotopic Mass: 358.98981759
• SMILES: n1(c(=O)c(c(Cl)cn1)Cl)COC(=O)c1c(nccc1)SCC
• Canonical SMILES: CCSc1ncccc1C(=O)OCn1ncc(c(c1=O)Cl)Cl
• InChI: InChI=1S/C13H11Cl2N3O3S/c1-2-22-11-8(4-3-5-16-11)13(20)21-7-18-12(19)10(15)9(14)6-17-18/h3-6H,2,7H2,1H3
• InChIKey: SKQKTWZMAGDLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-(ethylsulfanyl)pyridine-3-carboxylate
• IUPAC Traditional name: (4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-(ethylsulfanyl)pyridine-3-carboxylate
• Synonyms: (4,5-dichloro-6-oxo-1,6-dihydropyridazin-1-yl)methyl 2-(ethylthio)nicotinate

Database IDs

• MDL Number: MFCD00239024
• PubChem SID: 162071768
• PubChem CID: 2782336

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.165485
• LogD (pH = 7.4): 3.165604
• Log P: 3.1656055
• Molar Refractivity: 87.0773 cm^3
• Polarizability: 32.798054 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true