3-({[1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 848034
• Molecular Formular: C18H21ClN2O3S2
• Molecular Mass: 412.95394
• Monoisotopic Mass: 412.06821222
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNC1CS(=O)(=O)CC1)CC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(CC(=C)Cl)c(=O)c(c2)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H21ClN2O3S2/c1-12(19)10-21-17-8-16(25-2)4-3-13(17)7-14(18(21)22)9-20-15-5-6-26(23,24)11-15/h3-4,7-8,15,20H,1,5-6,9-11H2,2H3
• InChIKey: RDRLYHFDALRGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)-2-oxoquinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(2-chloro-2-propen-1-yl)-3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-7-(methylthio)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6794578
• LogD (pH = 7.4): 0.93771356
• Log P: 1.278
• Molar Refractivity: 108.1478 cm^3
• Polarizability: 42.349903 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.76
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 5