3-{[(2S,5R,6R)-2-Carboxy-3,3-Dimethyl-4,4-Dioxido-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Hept-6-Yl]Carbamoyl}-2-Quinoxalinecarboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C18H16N4O8S
IUPAC Name (2s,5r,6r)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 448.407 g·mol−1
Heat of Formation -936.7 ± 16.7 kJ·mol−1
Dipole Moment 5.30 ± 1.08 D
Volume 465.52 Å 3
Surface Area 386.89 Å 2
HOMO Energy -10.09 ± 0.55 eV
LUMO Energy -1.77 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[[(2s,5r,6r)-2-carboxy-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]quinoxaline-2-carboxylic acid
  • 3-[[(2s,5r,6r)-2-carboxy-4,4,7-triketo-3,3-dimethyl-4$l^{6}-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamoyl]quinoxaline-2-carboxylic acid
  • 3-[[[(2s,5r,6r)-2-carboxy-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-oxomethyl]-2-quinoxalinecarboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((3-carboxy-2-quinoxalinyl)carbonyl)amino)-3,3-dimethyl-7-oxo-, 4,4-dioxide, (2s-(2alpha,5alpha,6beta))-
  • quinacillin sulfone
  • quinacillin sulphone
CAS Number(s)
  • 76788-82-4
InChIKey VTNDHSZKSSVBGD-TYNCELHUSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N