ChemSpider 2D Image | 3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[1-(4-morpholinyl)-1-oxo-2-butanyl]sulfanyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one | C28H31N3O5S2

3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[1-(4-morpholinyl)-1-oxo-2-butanyl]sulfanyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one

  • Molecular FormulaC28H31N3O5S2
  • Average mass553.693 Da
  • Monoisotopic mass553.170532 Da
  • ChemSpider ID22490177

More details:

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

[1]Benzothieno[3,2-d]pyrimidin-4(3H)-one, 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(4-morpholinylcarbonyl)propyl]thio]- [ACD/Index Name]
3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[1-(4-morpholinyl)-1-oxo-2-butanyl]sulfanyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-{[1-(4-morpholinyl)-1-oxo-2-butanyl]sulfanyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-[2-(3,4-Diméthoxyphényl)éthyl]-2-{[1-(4-morpholinyl)-1-oxo-2-butanyl]sulfanyl}[1]benzothiéno[3,2-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[1-(morpholin-4-ylcarbonyl)propyl]thio}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 749.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 407.3±35.7 °C
Index of Refraction: 1.663
Molar Refractivity: 150.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1523.54
ACD/KOC (pH 5.5): 6605.19
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1523.54
ACD/KOC (pH 7.4): 6605.19
Polar Surface Area: 134 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 406.8±7.0 cm3

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