Vitas-M small molecule compound
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
Catalog ID
STL094397
SMILES COc1ccc(cc1OC)CCN1C(=S)NC2CC1(C)Oc1c2cc(cc1)[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 C21H23N3O5S MW 429.50 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H23N3O5S/c1-21-12-16(15-11-14(24(25)26)5-7-17(15)29-21)22-20(30)23(21)9-8-13-4-6-18(27-2)19(10-13)28-3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,22,30)InChIKey
TXMIREQOUMZOEL-UHFFFAOYSA-NSynonyms
3(2(34dimethoxyphenyl)ethyl)2methyl8nitro2356tetrahydro4H26methano135benzoxadiazocine4thione
CC12CC(C3=C(O1)C=CC(=C3)(N+)(=O)(O))NC(=S)N2CCC4=CC(=C(C=C4)OC)OC
COc1ccc(cc1OC)CCN1C(=S)NC2CC1(C)Oc1c2cc(cc1)(N+)(=O)(O)
InChI=1SC21H23N3O5Sc1211216(151114(24(25)26)5717(15)2921)2220(30)23(21)98134618(272)19(1013)283h47101116H8912H213H3(H2230)
MFCD15086279
ZINC000100032230
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