Vitas-M small molecule compound
1-[6-(6-nitro-1,3-benzodioxol-5-yl)-3-(prop-2-en-1-ylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
Catalog ID
STK521200
SMILES C=CCSc1nnc2c(n1)OC(N(c1c2cccc1)C(=O)C)c1cc2OCOc2cc1[N+](=O)[O-]
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C22H17N5O6S MW 479.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H17N5O6S/c1-3-8-34-22-23-20-19(24-25-22)13-6-4-5-7-15(13)26(12(2)28)21(33-20)14-9-17-18(32-11-31-17)10-16(14)27(29)30/h3-7,9-10,21H,1,8,11H2,2H3InChIKey
BPWCNRAEXBNLJK-UHFFFAOYSA-NSynonyms
1(6(6nitro13benzodioxol5yl)3(prop2en1ylsulfanyl)(124)triazino(56d)(31)benzoxazepin7(6H)yl)ethanone
1(6(6nitro13benzodioxol5yl)3prop2enylsulfanyl6H(124)triazino(56d)(31)benzoxazepin7yl)ethanone
C=CCSc1nnc2c(n1)OC(N(c1c2cccc1)C(=O)C)c1cc2OCOc2cc1(N+)(=O)(O)
CC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SCC=C)C4=CC5=C(C=C4(N+)(=O)(O))OCO5
InChI=1SC22H17N5O6Sc1383422232019(242522)13645715(13)26(12(2)28)21(3320)1491718(32113117)1016(14)27(29)30h3791021H1811H22H3
MFCD03080397
ZINC000015016102
ZINC000015016103
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