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

• ChemBase ID: 687220
• Molecular Formular: C20H30N2O5S2
• Molecular Mass: 442.5926
• Monoisotopic Mass: 442.15961407
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)C(CC)C)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCC1)C
• InChI: InChI=1S/C20H30N2O5S2/c1-4-14(2)18(23)21-12-9-15-16(13-21)28-20(17(15)19(24)27-3)29(25,26)22-10-7-5-6-8-11-22/h14H,4-13H2,1-3H3
• InChIKey: USTZARUZZPGHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(azepane-1-sulfonyl)-6-(2-methylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(azepane-1-sulfonyl)-6-(2-methylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(1-azepanylsulfonyl)-6-(2-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): 3.300188
• LogD (pH = 7.4): 3.3001883
• Log P: 3.3001883
• Molar Refractivity: 112.7533 cm^3
• Polarizability: 44.353016 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: 2.66
• LOG S: -2.57
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3