3-({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 607233
• Molecular Formular: C19H20N2O2S2
• Molecular Mass: 372.5043
• Monoisotopic Mass: 372.09661989
• SMILES: S1(=O)(=O)CC(NCc2c(nc3c(c2)cccc3C)c2sccc2)CC1
• Canonical SMILES: Cc1cccc2c1nc(c1cccs1)c(c2)CNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H20N2O2S2/c1-13-4-2-5-14-10-15(11-20-16-7-9-25(22,23)12-16)19(21-18(13)14)17-6-3-8-24-17/h2-6,8,10,16,20H,7,9,11-12H2,1H3
• InChIKey: HHLQUHQGMZEANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amino)-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl){[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1326726
• LogD (pH = 7.4): 1.8511633
• Log P: 2.792978
• Molar Refractivity: 100.4736 cm^3
• Polarizability: 42.51397 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.58
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4