Vitas-M small molecule compound

dimethyl 2-[1-(1,3-benzodioxol-5-ylcarbonyl)-2,2,6,7-tetramethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylate

Catalog ID
STK081010
SMILES COC(=O)C1=C(S/C(=C\2/c3cc(C)c(cc3N(C(C2=S)(C)C)C(=O)c2ccc3c(c2)OCO3)C)/S1)C(=O)OC

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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 C28H25NO7S3 MW 583.71 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H25NO7S3/c1-13-9-16-17(10-14(13)2)29(24(30)15-7-8-18-19(11-15)36-12-35-18)28(3,4)23(37)20(16)27-38-21(25(31)33-5)22(39-27)26(32)34-6/h7-11H,12H2,1-6H3
InChIKey
YJYSHUINFFODQE-UHFFFAOYSA-N
Synonyms

CC1=C(C=C2C(=C1)C(=C3SC(=C(S3)C(=O)OC)C(=O)OC)C(=S)C(N2C(=O)C4=CC5=C(C=C4)OCO5)(C)C)C
COC(=O)C1=C(SC(=C2c3cc(C)c(cc3N(C(C2=S)(C)C)C(=O)c2ccc3c(c2)OCO3)C)S1)C(=O)OC
dimethyl2(1(13benzodioxol5ylcarbonyl)2267tetramethyl3thioxo23dihydroquinolin4(1H)ylidene)13dithiole45dicarboxylate
dimethyl2(1(13benzodioxole5carbonyl)2267tetramethyl3sulfanylidenequinolin4ylidene)13dithiole45dicarboxylate
dimethyl2(1(benzo(d)(13)dioxole5carbonyl)2267tetramethyl3thioxo23dihydroquinolin4(1H)ylidene)13dithiole45dicarboxylate
InChI=1SC28H25NO7S3c11391617(1014(13)2)29(24(30)15781819(1115)36123518)28(34)23(37)20(16)273821(25(31)335)22(3927)26(32)346h711H12H216H3
MFCD01543025
STK081010
ZINC000008440577
ZINC08440577
ZINC8440577

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Available files

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