Vitas-M small molecule compound
ethyl 2-methyl-3-(4-methylphenyl)-4-thioxo-3,4,5,6-tetrahydro-2H-2,6-methano-1,3,5-benzoxadiazocine-11-carboxylate
Catalog ID
STL092807
SMILES CCOC(=O)C1C2NC(=S)N(C1(C)Oc1c2cccc1)c1ccc(cc1)C
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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 C21H22N2O3S MW 382.48 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H22N2O3S/c1-4-25-19(24)17-18-15-7-5-6-8-16(15)26-21(17,3)23(20(27)22-18)14-11-9-13(2)10-12-14/h5-12,17-18H,4H2,1-3H3,(H,22,27)InChIKey
PSQLDKTWHXXTDB-UHFFFAOYSA-NSynonyms
1005038-12-91005038129
CCOC(=O)C1C2C3=CC=CC=C3OC1(N(C(=S)N2)C4=CC=C(C=C4)C)C
ethyl2methyl3(4methylphenyl)4thioxo3456tetrahydro2H26methano135benzoxadiazocine11carboxylate
InChI=1SC21H22N2O3Sc142519(24)171815756816(15)2621(173)23(20(27)2218)1411913(2)101214h5121718H4H213H3(H2227)
MFCD04445091
ZINC000100029641
ZINC000100029644
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