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

• ChemBase ID: 474793
• Molecular Formular: C18H23F3N2O5S2
• Molecular Mass: 468.5108296
• Monoisotopic Mass: 468.10004851
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)CCC(F)(F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O5S2/c1-28-16(25)15-12-6-10-22(14(24)5-7-18(19,20)21)11-13(12)29-17(15)30(26,27)23-8-3-2-4-9-23/h2-11H2,1H3
• InChIKey: SWNGHYOQBWVPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 1.21
• LOG S: -3.81

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5027947
• LogD (pH = 7.4): 2.5027947
• Log P: 2.5027947
• Molar Refractivity: 104.3611 cm^3
• Polarizability: 40.200535 Å^3
• Polar Surface Area: 83.99 Å^2