ChemSpider 2D Image | 3-(4-Ethoxyphenyl)-2-{[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | C25H21N5O3S2

3-(4-Ethoxyphenyl)-2-{[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

  • Molecular FormulaC25H21N5O3S2
  • Average mass503.596 Da
  • Monoisotopic mass503.108582 Da
  • ChemSpider ID1793838

More details:

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

3-(4-Ethoxyphenyl)-2-{[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-(4-Ethoxyphenyl)-2-{[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]sulfanyl}-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
3-(4-Éthoxyphényl)-2-{[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)méthyl]sulfanyl}-3,5,6,7-tétrahydro-4H-cyclopenta[4,5]thiéno[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one, 3-(4-ethoxyphenyl)-3,5,6,7-tetrahydro-2-[[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl]thio]- [ACD/Index 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: 733.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.5±35.7 °C
Index of Refraction: 1.782
Molar Refractivity: 138.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2180.77
ACD/KOC (pH 5.5): 8538.34
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2180.78
ACD/KOC (pH 7.4): 8538.36
Polar Surface Area: 140 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 67.2±7.0 dyne/cm
Molar Volume: 328.4±7.0 cm3

Click to predict properties on the Chemicalize site


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