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

• ChemBase ID: 412374
• Molecular Formular: C21H24F2N2O4S2
• Molecular Mass: 470.5530664
• Monoisotopic Mass: 470.1145557
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1cc(c(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N2O4S2/c1-29-20(26)19-15-7-10-24(12-14-5-6-16(22)17(23)11-14)13-18(15)30-21(19)31(27,28)25-8-3-2-4-9-25/h5-6,11H,2-4,7-10,12-13H2,1H3
• InChIKey: ILRCMUXFONRYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(3,4-difluorophenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(3,4-difluorophenyl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(3,4-difluorobenzyl)-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): 3.811688
• LogD (pH = 7.4): 3.9484568
• Log P: 3.9505115
• Molar Refractivity: 115.1241 cm^3
• Polarizability: 44.382393 Å^3
• Polar Surface Area: 66.92 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: 3.95
• LOG S: -3.65
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4