methyl 2-(piperidine-1-sulfonyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 795611
• Molecular Formular: C24H30N2O5S2
• Molecular Mass: 490.6354
• Monoisotopic Mass: 490.15961407
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c(OCC=C)cccc1)CC2)C(=O)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-3-15-31-20-10-6-5-9-18(20)16-25-14-11-19-21(17-25)32-24(22(19)23(27)30-2)33(28,29)26-12-7-4-8-13-26/h3,5-6,9-10H,1,4,7-8,11-17H2,2H3
• InChIKey: LBEBQWOOPNDMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidine-1-sulfonyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(piperidine-1-sulfonyl)-6-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[2-(allyloxy)benzyl]-2-(1-piperidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8604598
• LogD (pH = 7.4): 4.231154
• Log P: 4.238686
• Molar Refractivity: 130.3172 cm^3
• Polarizability: 50.86599 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.43
• LOG S: -3.31
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7