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

• ChemBase ID: 706825
• Molecular Formular: C23H34N2O5S2
• Molecular Mass: 482.65646
• Monoisotopic Mass: 482.1909142
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)C1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C23H34N2O5S2/c1-30-22(27)20-18-12-15-24(21(26)17-10-6-5-7-11-17)16-19(18)31-23(20)32(28,29)25-13-8-3-2-4-9-14-25/h17H,2-16H2,1H3
• InChIKey: WPGDCLIUEZSRSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.170168
• LogD (pH = 7.4): 4.1701684
• Log P: 4.1701684
• Molar Refractivity: 124.7541 cm^3
• Polarizability: 49.130157 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: 3.89
• LOG S: -3.73
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3