ChemSpider 2D Image | 2-{1-[(2S)-2-(2-Methoxyphenyl)-2-(tetrahydro-2H-pyran-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropanoic acid | C28H31N3O8S

2-{1-[(2S)-2-(2-Methoxyphenyl)-2-(tetrahydro-2H-pyran-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropanoic acid

  • Molecular FormulaC28H31N3O8S
  • Average mass569.626 Da
  • Monoisotopic mass569.183167 Da
  • ChemSpider ID67896529

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{1-[(2S)-2-(2-Methoxyphenyl)-2-(tetrahydro-2H-pyran-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropanoic acid [ACD/IUPAC Name]
2-{1-[(2S)-2-(2-Methoxyphenyl)-2-(tetrahydro-2H-pyran-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothieno[2,3-d]pyrimidin-3(2H)-yl}-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-{1-[(2S)-2-(2-méthoxyphényl)-2-(tétrahydro-2H-pyran-4-yloxy)éthyl]-5-méthyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1,4-dihydrothiéno[2,3-d]pyrimidin-3(2H)-yl}-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-3(2H)-acetic acid, 1,4-dihydro-1-[(2S)-2-(2-methoxyphenyl)-2-[(tetrahydro-2H-pyran-4-yl)oxy]ethyl]-α,α,5-trimethyl-6-(2-oxazolyl)-2,4-dioxo- [ACD/Index Name]
2-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
Firsocostat (S enantiomer)
Firsocostat S enantiomer
ND-630 S enantiomer
T12200

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

Density: 1.4±0.1 g/cm3
Boiling Point: 779.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.9±3.0 kJ/mol
Flash Point: 424.9±35.7 °C
Index of Refraction: 1.645
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 31.22
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 399.2±5.0 cm3

Click to predict properties on the Chemicalize site


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