Vitas-M small molecule compound
4-bromo-2-[(E)-{[3-(tert-butoxycarbonyl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]imino}methyl]-6-ethoxyphenolate
Catalog ID
STL043597
SMILES CCOc1cc(Br)cc(c1[O-])/C=N/c1sc2c(c1C(=O)OC(C)(C)C)CC[NH+](C2)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 C22H27BrN2O4S MW 495.44 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H27BrN2O4S/c1-6-28-16-10-14(23)9-13(19(16)26)11-24-20-18(21(27)29-22(2,3)4)15-7-8-25(5)12-17(15)30-20/h9-11,26H,6-8,12H2,1-5H3/b24-11+InChIKey
OIZBHCABONWEMO-BHGWPJFGSA-NSynonyms
4bromo2((E)((3(tertbutoxycarbonyl)6methyl4567tetrahydrothieno(23c)pyridin6ium2yl)imino)methyl)6ethoxyphenolate
4bromo2ethoxy6((E)(6methyl3((2methylpropan2yl)oxycarbonyl)4567tetrahydrothieno(23c)pyridin6ium2yl)iminomethyl)phenolate
CCOC1=C(C(=CC(=C1)Br)C=NC2=C(C3=C(S2)C(NH+)(CC3)C)C(=O)OC(C)(C)C)(O)
CCOc1cc(Br)cc(c1(O))C=Nc1sc2c(c1C(=O)OC(C)(C)C)CC(NH+)(C2)C
InChI=1SC22H27BrN2O4Sc1628161014(23)913(19(16)26)11242018(21(27)2922(23)4)157825(5)1217(15)3020h91126H6812H215H3b2411+
MFCD01147679
ZINC000002240801
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