ChemSpider 2D Image | Methyl 2-{[3-({4-amino-5-[(2E)-2-(4-methylbenzylidene)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C23H27N7O3S2

Methyl 2-{[3-({4-amino-5-[(2E)-2-(4-methylbenzylidene)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC23H27N7O3S2
  • Average mass513.636 Da
  • Monoisotopic mass513.161682 Da
  • ChemSpider ID62357548

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[3-({4-Amino-5-[(2E)-2-(4-méthylbenzylidène)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[3-[[4-amino-5-[(2E)-2-[(4-methylphenyl)methylene]hydrazinyl]-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-4,5,6,7-tetrahydro-, methyl ester [ACD/Index Name]
Methyl 2-{[3-({4-amino-5-[(2E)-2-(4-methylbenzylidene)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-{[3-({4-amino-5-[(2E)-2-(4-methylbenzyliden)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 137.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 982.01
ACD/KOC (pH 5.5): 4821.37
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 983.46
ACD/KOC (pH 7.4): 4828.45
Polar Surface Area: 190 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 62.5±7.0 dyne/cm
Molar Volume: 347.8±7.0 cm3

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