methyl 6-{[4-(2-methylpropyl)phenyl]methyl}-2-(morpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 717985
• Molecular Formular: C24H32N2O5S2
• Molecular Mass: 492.65128
• Monoisotopic Mass: 492.17526413
• SMILES: c1(S(=O)(=O)N2CCOCC2)c(c2c(s1)CN(CC2)Cc1ccc(CC(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCOCC1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H32N2O5S2/c1-17(2)14-18-4-6-19(7-5-18)15-25-9-8-20-21(16-25)32-24(22(20)23(27)30-3)33(28,29)26-10-12-31-13-11-26/h4-7,17H,8-16H2,1-3H3
• InChIKey: LNSWKCVCIKVGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[4-(2-methylpropyl)phenyl]methyl}-2-(morpholine-4-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-{[4-(2-methylpropyl)phenyl]methyl}-2-(morpholine-4-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(4-isobutylbenzyl)-2-(4-morpholinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6997263
• LogD (pH = 7.4): 4.270467
• Log P: 4.2858186
• Molar Refractivity: 130.4156 cm^3
• Polarizability: 51.05208 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.45
• LOG S: -3.33
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5