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

• ChemBase ID: 498306
• Molecular Formular: C22H22N2O5S2
• Molecular Mass: 458.55048
• Monoisotopic Mass: 458.09701381
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)C#Cc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H22N2O5S2/c1-29-21(26)20-17-11-14-23(19(25)10-9-16-7-3-2-4-8-16)15-18(17)30-22(20)31(27,28)24-12-5-6-13-24/h2-4,7-8H,5-6,11-15H2,1H3
• InChIKey: SISVZHFPJOKIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(3-phenylprop-2-ynoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(3-phenylprop-2-ynoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(3-phenyl-2-propynoyl)-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): 3.0985096
• LogD (pH = 7.4): 3.0985096
• Log P: 3.0985096
• Molar Refractivity: 115.5535 cm^3
• Polarizability: 45.458878 Å^3
• Polar Surface Area: 83.99 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: 2.84
• LOG S: -4.84
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4