ChemSpider 2D Image | (5S)-5-(2-Amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide | C22H21N5O5S

(5S)-5-(2-Amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

  • Molecular FormulaC22H21N5O5S
  • Average mass467.498 Da
  • Monoisotopic mass467.126343 Da
  • ChemSpider ID25060640
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5S)-5-(2-Amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-carboxamid [German] [ACD/IUPAC Name]
(5S)-5-(2-Amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide [ACD/IUPAC Name]
(5S)-5-(2-Amino-2-oxoéthyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)méthyl]-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidine-2-carboxamide [French] [ACD/IUPAC Name]
[1]Benzothieno[2,3-d]pyrimidine-5-acetamide, 2-[[[(3,4-dihydro-3-oxo-2H-1,4-benzoxazin-6-yl)methyl]amino]carbonyl]-3,4,5,6,7,8-hexahydro-4-oxo-, (5S)- [ACD/Index Name]
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),5-triene-5-carboxamide
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-5-carboxamide
AXA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.826
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.32
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.64
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.52
Polar Surface Area: 180 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 80.5±7.0 dyne/cm
Molar Volume: 269.6±7.0 cm3

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