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

• ChemBase ID: 656233
• Molecular Formular: C21H32N2O5S2
• Molecular Mass: 456.61918
• Monoisotopic Mass: 456.17526413
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)CC(C)C
• InChI: InChI=1S/C21H32N2O5S2/c1-15(2)13-18(24)22-12-9-16-17(14-22)29-21(19(16)20(25)28-3)30(26,27)23-10-7-5-4-6-8-11-23/h15H,4-14H2,1-3H3
• InChIKey: RRNXFTMHSYUXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4887896
• LogD (pH = 7.4): 3.4887898
• Log P: 3.4887898
• Molar Refractivity: 117.3284 cm^3
• Polarizability: 46.182976 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.31
• LOG S: -3.57
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3