4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 685367
• Molecular Formular: C19H20N2O3S2
• Molecular Mass: 388.5037
• Monoisotopic Mass: 388.09153451
• SMILES: S1(=O)(=O)CCN(Cc2c(nc3c(c2)ccc(c3)OC)c2sccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCS(=O)(=O)CC1)c1cccs1
• InChI: InChI=1S/C19H20N2O3S2/c1-24-16-5-4-14-11-15(13-21-6-9-26(22,23)10-7-21)19(20-17(14)12-16)18-3-2-8-25-18/h2-5,8,11-12H,6-7,9-10,13H2,1H3
• InChIKey: PHOCGNULAZSKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 3-[(1,1-dioxido-4-thiomorpholinyl)methyl]-7-methoxy-2-(2-thienyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.38142
• LogD (pH = 7.4): 2.3851585
• Log P: 2.3852065
• Molar Refractivity: 102.2411 cm^3
• Polarizability: 43.24885 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.96
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4