methyl 2-(ethylsulfamoyl)-6-(3-phenylpropyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 828736
• Molecular Formular: C20H26N2O4S2
• Molecular Mass: 422.56144
• Monoisotopic Mass: 422.13339932
• SMILES: c1(c(c2c(s1)CN(CC2)CCCc1ccccc1)C(=O)OC)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H26N2O4S2/c1-3-21-28(24,25)20-18(19(23)26-2)16-11-13-22(14-17(16)27-20)12-7-10-15-8-5-4-6-9-15/h4-6,8-9,21H,3,7,10-14H2,1-2H3
• InChIKey: FSVHGJLRDUZARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(ethylsulfamoyl)-6-(3-phenylpropyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(ethylsulfamoyl)-6-(3-phenylpropyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(ethylamino)sulfonyl]-6-(3-phenylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8018627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.328752
• LogD (pH = 7.4): 3.4103947
• Log P: 3.3712628
• Molar Refractivity: 111.7572 cm^3
• Polarizability: 43.717937 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.11
• LOG S: -4.05
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6