ChemSpider 2D Image | 7-tert-Butyl-3-(4-methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C30H32N2O2S2

7-tert-Butyl-3-(4-methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC30H32N2O2S2
  • Average mass516.717 Da
  • Monoisotopic mass516.190491 Da
  • ChemSpider ID11942567

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 7-(1,1-dimethylethyl)-5,6,7,8-tetrahydro-3-(4-methylphenyl)-2-[[2-(4-methylphenyl)-2-oxoethyl]thio]- [ACD/Index Name]
3-(4-Methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-7-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-7-(2-methyl-2-propanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
3-(4-Méthylphényl)-2-{[2-(4-méthylphényl)-2-oxoéthyl]sulfanyl}-7-(2-méthyl-2-propanyl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
7-tert-Butyl-3-(4-methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.7±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 152.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 246610.55
ACD/KOC (pH 5.5): 251870.28
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 246610.81
ACD/KOC (pH 7.4): 251870.56
Polar Surface Area: 103 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 412.5±7.0 cm3

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