N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide

• ChemBase ID: 402547
• Molecular Formular: C23H29N3O2S2
• Molecular Mass: 443.62526
• Monoisotopic Mass: 443.17011918
• SMILES: c1(c(nc2c(c1)ccc(c2)SC)N(C)C)CN(C(=O)c1sc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(s1)C)Cc1cc2ccc(cc2nc1N(C)C)SC
• InChI: InChI=1S/C23H29N3O2S2/c1-16-7-10-21(30-16)23(27)26(11-6-12-28-4)15-18-13-17-8-9-19(29-5)14-20(17)24-22(18)25(2)3/h7-10,13-14H,6,11-12,15H2,1-5H3
• InChIKey: ITZDWBQLGLZPKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
• Synonyms: N-{[2-(dimethylamino)-7-(methylthio)-3-quinolinyl]methyl}-N-(3-methoxypropyl)-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8933487
• LogD (pH = 7.4): 5.053322
• Log P: 5.055811
• Molar Refractivity: 128.8198 cm^3
• Polarizability: 49.393677 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.08
• LOG S: -5.52
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6