methyl 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 579041
• Molecular Formular: C22H25ClN2O4S2
• Molecular Mass: 481.0279
• Monoisotopic Mass: 480.09442697
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C/C(=C/c1ccccc1)/Cl)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C/C(=C/c1ccccc1)/Cl
• InChI: InChI=1S/C22H25ClN2O4S2/c1-29-21(26)20-18-9-12-24(14-17(23)13-16-7-3-2-4-8-16)15-19(18)30-22(20)31(27,28)25-10-5-6-11-25/h2-4,7-8,13H,5-6,9-12,14-15H2,1H3/b17-13-
• InChIKey: POEWBMZOQXRCAB-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9637303
• LogD (pH = 7.4): 4.0657487
• Log P: 4.067218
• Molar Refractivity: 125.1251 cm^3
• Polarizability: 48.435238 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: 4.72
• LOG S: -3.94
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5