ChemSpider 2D Image | Ethyl 2-{[3-(2-bromo-4,5-dimethoxyphenyl)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C23H28BrNO5S

Ethyl 2-{[3-(2-bromo-4,5-dimethoxyphenyl)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC23H28BrNO5S
  • Average mass510.441 Da
  • Monoisotopic mass509.087158 Da
  • ChemSpider ID12185994

More details:

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

2-{[3-(2-Bromo-4,5-diméthoxyphényl)propanoyl]amino}-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[3-(2-bromo-4,5-dimethoxyphenyl)-1-oxopropyl]amino]-4,5,6,7-tetrahydro-6-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[3-(2-bromo-4,5-dimethoxyphenyl)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{[3-(2-brom-4,5-dimethoxyphenyl)propanoyl]amino}-6-methyl-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: 1.4±0.1 g/cm3
Boiling Point: 666.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 356.7±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41395.61
ACD/KOC (pH 5.5): 70209.98
ACD/LogD (pH 7.4): 6.38
ACD/BCF (pH 7.4): 41395.61
ACD/KOC (pH 7.4): 70209.98
Polar Surface Area: 102 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 374.6±3.0 cm3

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