5-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]quinoxaline

• ChemBase ID: 486728
• Molecular Formular: C19H17N3OS
• Molecular Mass: 335.42278
• Monoisotopic Mass: 335.10923318
• SMILES: C(=O)(c1c2nccnc2ccc1)N1Cc2c(cc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C19H17N3OS/c1-24-15-6-5-14-12-22(10-7-13(14)11-15)19(23)16-3-2-4-17-18(16)21-9-8-20-17/h2-6,8-9,11H,7,10,12H2,1H3
• InChIKey: XMNMCKAYSMNEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]quinoxaline
• IUPAC Traditional name: 5-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]quinoxaline
• Synonyms: 5-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.989646
• LogD (pH = 7.4): 2.9896495
• Log P: 2.9896495
• Molar Refractivity: 97.0033 cm^3
• Polarizability: 38.180912 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.61
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2