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

• ChemBase ID: 686501
• Molecular Formular: C22H24F2N2O5S2
• Molecular Mass: 498.5631664
• Monoisotopic Mass: 498.10947032
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N2O5S2/c1-31-21(28)19-16-8-11-25(20(27)15-7-6-14(23)12-17(15)24)13-18(16)32-22(19)33(29,30)26-9-4-2-3-5-10-26/h6-7,12H,2-5,8-11,13H2,1H3
• InChIKey: UVMPGNQXOBRSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7516758
• LogD (pH = 7.4): 3.7516758
• Log P: 3.7516758
• Molar Refractivity: 120.0542 cm^3
• Polarizability: 45.868263 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: 4.12
• LOG S: -4.4
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3