Vitas-M small molecule compound

ethyl (5Z)-5-(3-bromo-4-hydroxy-5-methoxybenzylidene)-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate

Catalog ID
STL371527
SMILES CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Br)c(c(c2)OC)O)/C1=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 C21H18BrNO5S MW 476.35 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H18BrNO5S/c1-3-28-21(26)17-19(25)16(29-20(17)23-13-7-5-4-6-8-13)11-12-9-14(22)18(24)15(10-12)27-2/h4-11,23-24H,3H2,1-2H3/b16-11-
InChIKey
PQJVTRMXVDOEFL-WJDWOHSUSA-N
Synonyms

CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(Br)c(c(c2)OC)O)C1=O
CCOC(=O)C1=C(SC(=CC2=CC(=C(C(=C2)Br)O)OC)C1=O)NC3=CC=CC=C3
ETHYL(5Z)2ANILINO5((3BROMO4HYDROXY5METHOXYPHENYL)METHYLIDENE)4OXOTHIOPHENE3CARBOXYLATE
ethyl(5Z)5(3bromo4hydroxy5methoxybenzylidene)4oxo2(phenylamino)45dihydrothiophene3carboxylate
InChI=1SC21H18BrNO5Sc132821(26)1719(25)16(2920(17)23137546813)1112914(22)18(24)15(1012)272h4112324H3H212H3b1611
MFCD03712334
ZINC000006173518
ZINC06173518
ZINC6173518

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.