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

• ChemBase ID: 449588
• Molecular Formular: C24H36N2O5S2
• Molecular Mass: 496.68304
• Monoisotopic Mass: 496.20656426
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C1C(C1(C)C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C24H36N2O5S2/c1-23(2)19(24(23,3)4)20(27)25-14-11-16-17(15-25)32-22(18(16)21(28)31-5)33(29,30)26-12-9-7-6-8-10-13-26/h19H,6-15H2,1-5H3
• InChIKey: OUKZNMUYUUKTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(azocane-1-sulfonyl)-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(azocane-1-sulfonyl)-6-(2,2,3,3-tetramethylcyclopropanecarbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(1-azocanylsulfonyl)-6-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.010594
• LogD (pH = 7.4): 4.010595
• Log P: 4.010595
• Molar Refractivity: 128.9985 cm^3
• Polarizability: 50.962093 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.29
• LOG S: -3.72
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3