methyl 6-(2-phenylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 625594
• Molecular Formular: C23H30N2O4S2
• Molecular Mass: 462.6253
• Monoisotopic Mass: 462.16469945
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(CC(c1ccccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)CC(c1ccccc1)C
• InChI: InChI=1S/C23H30N2O4S2/c1-17(18-9-5-3-6-10-18)15-24-14-11-19-20(16-24)30-23(21(19)22(26)29-2)31(27,28)25-12-7-4-8-13-25/h3,5-6,9-10,17H,4,7-8,11-16H2,1-2H3
• InChIKey: KZFGKHDJZIDSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-phenylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-phenylpropyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(2-phenylpropyl)-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6738234
• LogD (pH = 7.4): 4.1282396
• Log P: 4.318742
• Molar Refractivity: 123.9179 cm^3
• Polarizability: 48.50334 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.7
• LOG S: -3.96
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5