Vitas-M small molecule compound
ethyl 2-({(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl}amino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Catalog ID
STK803997
SMILES CCOC(=O)c1c(N/C=C(/c2scc(n2)c2ccc3c(c2)OCO3)\C#N)sc2c1CCC(C2)C(C)(C)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 C28H29N3O4S2 MW 535.69 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H29N3O4S2/c1-5-33-27(32)24-19-8-7-18(28(2,3)4)11-23(19)37-26(24)30-13-17(12-29)25-31-20(14-36-25)16-6-9-21-22(10-16)35-15-34-21/h6,9-10,13-14,18,30H,5,7-8,11,15H2,1-4H3/b17-13+InChIKey
AUJHMJDFNSLZOC-GHRIWEEISA-NSynonyms
587003-38-1(E)ethyl2((2(4(benzo(d)(13)dioxol5yl)thiazol2yl)2cyanovinyl)amino)6(tertbutyl)4567tetrahydrobenzo(b)thiophene3carboxylate
587003381
CCOC(=O)C1=C(SC2=C1CCC(C2)C(C)(C)C)NC=C(C#N)C3=NC(=CS3)C4=CC5=C(C=C4)OCO5
CCOC(=O)c1c(NC=C(c2scc(n2)c2ccc3c(c2)OCO3)C#N)sc2c1CCC(C2)C(C)(C)C
ethyl2(((E)2(4(13benzodioxol5yl)13thiazol2yl)2cyanoethenyl)amino)6tertbutyl4567tetrahydro1benzothiophene3carboxylate
InChI=1SC28H29N3O4S2c153327(32)24198718(28(23)4)1123(19)3726(24)301317(1229)253120(143625)16692122(1016)35153421h691013141830H5781115H214H3b1713+
MFCD04032282
ZINC000101087388
ZINC000101087390
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