N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase ID: 649361
• Molecular Formular: C23H27N3O3S2
• Molecular Mass: 457.60878
• Monoisotopic Mass: 457.14938374
• SMILES: c1(c(CN(C(=O)c2sccc2)CCOC)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N1CCOCC1)SC
• InChI: InChI=1S/C23H27N3O3S2/c1-28-10-7-26(23(27)21-4-3-13-31-21)16-18-14-17-5-6-19(30-2)15-20(17)24-22(18)25-8-11-29-12-9-25/h3-6,13-15H,7-12,16H2,1-2H3
• InChIKey: LKWNQOUACAOUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• Synonyms: N-(2-methoxyethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.001347
• LogD (pH = 7.4): 4.1295743
• Log P: 4.1314898
• Molar Refractivity: 127.9726 cm^3
• Polarizability: 49.437378 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.95
• LOG S: -4.54
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 6