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

• ChemBase ID: 604823
• Molecular Formular: C23H26N2O5S2
• Molecular Mass: 474.59294
• Monoisotopic Mass: 474.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)C1=CCCC1)CC2)C(=O)OC)S(=O)(=O)NCCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C23H26N2O5S2/c1-30-22(27)20-18-12-14-25(21(26)17-9-5-6-10-17)15-19(18)31-23(20)32(28,29)24-13-11-16-7-3-2-4-8-16/h2-4,7-9,24H,5-6,10-15H2,1H3
• InChIKey: URWOQHKYEMBSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(cyclopent-1-ene-1-carbonyl)-2-[(2-phenylethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(1-cyclopenten-1-ylcarbonyl)-2-{[(2-phenylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6660132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6233256
• LogD (pH = 7.4): 3.463908
• Log P: 3.6259422
• Molar Refractivity: 124.1559 cm^3
• Polarizability: 48.138714 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.47
• LOG S: -6.11
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 6