methyl 6-(cyclopent-1-ene-1-carbonyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 509740
• Molecular Formular: C21H22N2O5S2
• Molecular Mass: 446.53978
• Monoisotopic Mass: 446.09701381
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H22N2O5S2/c1-28-20(25)18-16-11-12-23(19(24)14-7-5-6-8-14)13-17(16)29-21(18)30(26,27)22-15-9-3-2-4-10-15/h2-4,7,9-10,22H,5-6,8,11-13H2,1H3
• InChIKey: NTZGVFSDEJDZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-(anilinosulfonyl)-6-(1-cyclopenten-1-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6928587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.086205
• LogD (pH = 7.4): 2.388348
• Log P: 3.2707663
• Molar Refractivity: 114.5659 cm^3
• Polarizability: 44.46922 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -4.94
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4