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

• ChemBase ID: 313697
• Molecular Formular: C20H32N2O4S2
• Molecular Mass: 428.60908
• Monoisotopic Mass: 428.18034951
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(CC2)CC(CC)C)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)N1CCCCCC1)C
• InChI: InChI=1S/C20H32N2O4S2/c1-4-15(2)13-21-12-9-16-17(14-21)27-20(18(16)19(23)26-3)28(24,25)22-10-7-5-6-8-11-22/h15H,4-14H2,1-3H3
• InChIKey: WSIZSCRATYMGAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7216058
• LogD (pH = 7.4): 3.9693549
• Log P: 4.0740747
• Molar Refractivity: 113.0249 cm^3
• Polarizability: 44.532406 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.7
• LOG S: -2.58
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4