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

• ChemBase ID: 836387
• Molecular Formular: C21H22F2N2O5S2
• Molecular Mass: 484.5365864
• Monoisotopic Mass: 484.09382025
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1c(ccc(c1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H22F2N2O5S2/c1-30-20(27)18-14-7-10-24(19(26)15-11-13(22)5-6-16(15)23)12-17(14)31-21(18)32(28,29)25-8-3-2-4-9-25/h5-6,11H,2-4,7-10,12H2,1H3
• InChIKey: NMJXECCODANXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.307107
• LogD (pH = 7.4): 3.307107
• Log P: 3.307107
• Molar Refractivity: 115.4532 cm^3
• Polarizability: 44.052517 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: 3.56
• LOG S: -4.69
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3