Vitas-M small molecule compound

methyl 2-{[(2E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino}-5-propylthiophene-3-carboxylate

Catalog ID
STK434559
SMILES CCCc1cc(c(s1)NC(=O)/C(=C/c1ccc2c(c1)OCO2)/C#N)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 C20H18N2O5S MW 398.44 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H18N2O5S/c1-3-4-14-9-15(20(24)25-2)19(28-14)22-18(23)13(10-21)7-12-5-6-16-17(8-12)27-11-26-16/h5-9H,3-4,11H2,1-2H3,(H,22,23)/b13-7+
InChIKey
RJDWBXFWQNBRIK-NTUHNPAUSA-N
Synonyms

CCCC1=CC(=C(S1)NC(=O)C(=CC2=CC3=C(C=C2)OCO3)C#N)C(=O)OC
CCCc1cc(c(s1)NC(=O)C(=Cc1ccc2c(c1)OCO2)C#N)C(=O)OC
InChI=1SC20H18N2O5Sc13414915(20(24)252)19(2814)2218(23)13(1021)712561617(812)27112616h59H3411H212H3(H2223)b137+
methyl2(((2E)3(13benzodioxol5yl)2cyanoprop2enoyl)amino)5propylthiophene3carboxylate
METHYL2(((E)3(13BENZODIOXOL5YL)2CYANOPROP2ENOYL)AMINO)5PROPYLTHIOPHENE3CARBOXYLATE
METHYL2((2E)3(2HBENZO(34D)13DIOXOLAN5YL)2CYANOPROP2ENOYLAMINO)5PROPYLTHIOPHENE3CARBOXYLATE
MFCD03942777
ZINC000006636462
ZINC06636462
ZINC6636462

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Available files

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