methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 468432
• Molecular Formular: C20H30N2O5S3
• Molecular Mass: 474.6576
• Monoisotopic Mass: 474.13168507
• SMILES: c1(c(c2c(s1)CN(C(=O)CCSC)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCC1CCCCC1
• InChI: InChI=1S/C20H30N2O5S3/c1-27-19(24)18-15-8-10-22(17(23)9-11-28-2)13-16(15)29-20(18)30(25,26)21-12-14-6-4-3-5-7-14/h14,21H,3-13H2,1-2H3
• InChIKey: AIAUJNJWAKQAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[3-(methylsulfanyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-(cyclohexylmethylsulfamoyl)-6-[3-(methylsulfanyl)propanoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[3-(methylthio)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6661906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2632987
• LogD (pH = 7.4): 3.103931
• Log P: 3.2659132
• Molar Refractivity: 120.1374 cm^3
• Polarizability: 47.41807 Å^3
• Polar Surface Area: 92.78 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: 3.62
• LOG S: -5.25
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6