ChemSpider 2D Image | Ethyl 2-({2-[(5-{[(3,5-dimethoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | C28H35N5O6S2

Ethyl 2-({2-[(5-{[(3,5-dimethoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC28H35N5O6S2
  • Average mass601.737 Da
  • Monoisotopic mass601.202881 Da
  • ChemSpider ID2708086

More details:

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

2-({2-[(5-{[(3,5-Diméthoxybenzoyl)amino]méthyl}-4-méthyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[[2-[[5-[[(3,5-dimethoxybenzoyl)amino]methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]-1-oxopropyl]amino]-5,6,7,8-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-({2-[(5-{[(3,5-dimethoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({2-[(5-{[(3,5-dimethoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-({2-[(5-{[(3,5-dimethoxybenzoyl)amino]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)thio]propanoyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 159.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1128.94
ACD/KOC (pH 5.5): 5329.61
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1128.97
ACD/KOC (pH 7.4): 5329.75
Polar Surface Area: 187 Å2
Polarizability: 63.0±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 434.0±7.0 cm3

Click to predict properties on the Chemicalize site


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