Vitas-M small molecule compound
ethyl 8-bromo-3-(4-ethoxyphenyl)-2-methyl-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxylate
Catalog ID
STL094435
SMILES CCOC(=O)C1C2NC(=S)N(C1(C)Oc1c2cc(Br)cc1)c1ccc(cc1)OCC
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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 C22H23BrN2O4S MW 491.41 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H23BrN2O4S/c1-4-27-15-9-7-14(8-10-15)25-21(30)24-19-16-12-13(23)6-11-17(16)29-22(25,3)18(19)20(26)28-5-2/h6-12,18-19H,4-5H2,1-3H3,(H,24,30)InChIKey
YADFVAZHUCSHMW-UHFFFAOYSA-NSynonyms
CCOC1=CC=C(C=C1)N2C(=S)NC3C(C2(OC4=C3C=C(C=C4)Br)C)C(=O)OCC
ethyl8bromo3(4ethoxyphenyl)2methyl4thioxo3456tetrahydro2H26methano135benzoxadiazocine11carboxylate
InChI=1SC22H23BrN2O4Sc1427159714(81015)2521(30)2419161213(23)61117(16)2922(253)18(19)20(26)2852h6121819H45H213H3(H2430)
MFCD15085863
ZINC000100029666
ZINC000104784926
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