Vitas-M small molecule compound
ethyl 4-cyano-5-(5,8-dinitro-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-3-methylthiophene-2-carboxylate
Catalog ID
STL295691
SMILES CCOC(=O)c1sc(c(c1C)C#N)n1c(=O)c2cc(cc3c2c(c1=O)cc(c3)[N+](=O)[O-])[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 C21H12N4O8S MW 480.41 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H12N4O8S/c1-3-33-21(28)17-9(2)15(8-22)20(34-17)23-18(26)13-6-11(24(29)30)4-10-5-12(25(31)32)7-14(16(10)13)19(23)27/h4-7H,3H2,1-2H3InChIKey
RJJAULPXOGPDHL-UHFFFAOYSA-NSynonyms
CCOC(=O)C1=C(C(=C(S1)N2C(=O)C3=CC(=CC4=CC(=CC(=C43)C2=O)(N+)(=O)(O))(N+)(=O)(O))C#N)C
CCOC(=O)c1sc(c(c1C)C#N)n1c(=O)c2cc(cc3c2c(c1=O)cc(c3)(N+)(=O)(O))(N+)(=O)(O)
ethyl4cyano5(58dinitro13dioxo1Hbenzo(de)isoquinolin2(3H)yl)3methylthiophene2carboxylate
ETHYL4CYANO5(58DINITRO13DIOXOBENZO(DE)ISOQUINOLIN2YL)3METHYLTHIOPHENE2CARBOXYLATE
InChI=1SC21H12N4O8Sc133321(28)179(2)15(822)20(3417)2318(26)13611(24(29)30)410512(25(31)32)714(16(10)13)19(23)27h47H3H212H3
MFCD00659978
ZINC000003044934
ZINC03044934
ZINC3044934
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