methyl 6-[(4-ethylphenyl)methyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 708200
• Molecular Formular: C21H26N2O4S2
• Molecular Mass: 434.57214
• Monoisotopic Mass: 434.13339932
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(cc1)CC)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H26N2O4S2/c1-4-11-22-29(25,26)21-19(20(24)27-3)17-10-12-23(14-18(17)28-21)13-16-8-6-15(5-2)7-9-16/h4,6-9,22H,1,5,10-14H2,2-3H3
• InChIKey: CWQCWWVMGMMCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(4-ethylphenyl)methyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-[(4-ethylphenyl)methyl]-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 2-[(allylamino)sulfonyl]-6-(4-ethylbenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7086835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6858218
• LogD (pH = 7.4): 4.1116295
• Log P: 4.171996
• Molar Refractivity: 116.4575 cm^3
• Polarizability: 45.303566 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: 4.48
• LOG S: -4.31
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6