ChemSpider 2D Image | Ethyl 2-{[({3-[(2E)-2-(4-pyridinylmethylene)hydrazino]-1H-1,2,4-triazol-5-yl}sulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C21H23N7O3S2

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

  • Molecular FormulaC21H23N7O3S2
  • Average mass485.582 Da
  • Monoisotopic mass485.130371 Da
  • ChemSpider ID28278223

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[2-({3-[(2E)-2-(4-Pyridinylméthylène)hydrazino]-1H-1,2,4-triazol-5-yl}sulfanyl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-{[2-({5-[(2E)-2-(4-Pyridinylméthylène)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[2-[[5-[(2E)-2-(4-pyridinylmethylene)hydrazinyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-{[({3-[(2E)-2-(4-pyridinylmethylene)hydrazino]-1H-1,2,4-triazol-5-yl}sulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl 2-{[({5-[(2E)-2-(4-pyridinylmethylene)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[({3-[(2E)-2-(4-pyridinylmethylen)hydrazino]-1H-1,2,4-triazol-5-yl}sulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
Ethyl-2-{[({5-[(2E)-2-(4-pyridinylmethylen)hydrazino]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[[5-[(2E)-2-(4-pyridinylmethylene)hydrazino]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester
ethyl 2-{[({5-[(2E)-2-(pyridin-4-ylmethylene)hydrazino]-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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: 1.745
Molar Refractivity: 129.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 940.03
ACD/KOC (pH 5.5): 4644.93
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 881.43
ACD/KOC (pH 7.4): 4355.34
Polar Surface Area: 188 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 65.6±7.0 dyne/cm
Molar Volume: 318.4±7.0 cm3

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