ChemSpider 2D Image | 2-({2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl}sulfanyl)-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one | C27H33N3O3S2

2-({2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl}sulfanyl)-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC27H33N3O3S2
  • Average mass511.699 Da
  • Monoisotopic mass511.196320 Da
  • ChemSpider ID1407318

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4(3H)-one, 2-[[2-[(2S,6S)-2,6-dimethyl-1-piperidinyl]-2-oxoethyl]thio]-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
2-({2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl}sulfanyl)-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-({2-[(2S,6S)-2,6-Dimethyl-1-piperidinyl]-2-oxoethyl}sulfanyl)-3-(4-ethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-({2-[(2S,6S)-2,6-Diméthyl-1-pipéridinyl]-2-oxoéthyl}sulfanyl)-3-(4-éthoxyphényl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]

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

ZINC02143118 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 387.6±35.7 °C
Index of Refraction: 1.683
Molar Refractivity: 143.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11733.88
ACD/KOC (pH 5.5): 28477.05
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11733.92
ACD/KOC (pH 7.4): 28477.14
Polar Surface Area: 116 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 377.9±7.0 cm3

Click to predict properties on the Chemicalize site


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