6-chloro-4-(cyclohexylsulfanyl)-3-propyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 5501
• Molecular Formular: C18H22ClNOS
• Molecular Mass: 335.89138
• Monoisotopic Mass: 335.11106301
• SMILES: C1(CCCCC1)Sc1c(c(=O)[nH]c2c1cc(cc2)Cl)CCC
• Canonical SMILES: CCCc1c(=O)[nH]c2c(c1SC1CCCCC1)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
• InChIKey: CLKFNGKDJYMUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(cyclohexylsulfanyl)-3-propyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-chloro-4-(cyclohexylsulfanyl)-3-propyl-1H-quinolin-2-one
• Synonyms: 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE

Database IDs

• PubChem SID: 99444339; 160968929
• PubChem CID: 448727

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215146
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.224566
• LogD (pH = 7.4): 5.2245655
• Log P: 5.224566
• Molar Refractivity: 97.426 cm^3
• Polarizability: 36.92952 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.18
• LOG S: -5.08
• Solubility (Water): 2.81e-03 g/l

DETAILS

DrugBank - DB07868

Drug information: experimental