Vitas-M small molecule compound
ethyl 2-(3-{(1Z)-2-cyano-3-[(3-ethoxyphenyl)amino]-3-oxoprop-1-en-1-yl}-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Catalog ID
STK186484
SMILES CCOc1cccc(c1)NC(=O)/C(=C\c1cc(n(c1C)c1sc2c(c1C(=O)OCC)CCCC2)C)/C#N
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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 C29H31N3O4S MW 517.65 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H31N3O4S/c1-5-35-23-11-9-10-22(16-23)31-27(33)21(17-30)15-20-14-18(3)32(19(20)4)28-26(29(34)36-6-2)24-12-7-8-13-25(24)37-28/h9-11,14-16H,5-8,12-13H2,1-4H3,(H,31,33)/b21-15-InChIKey
WNILFHKLQLGYAJ-QNGOZBTKSA-NSynonyms
CCOC1=CC=CC(=C1)NC(=O)C(=CC2=C(N(C(=C2)C)C3=C(C4=C(S3)CCCC4)C(=O)OCC)C)C#N
CCOc1cccc(c1)NC(=O)C(=Cc1cc(n(c1C)c1sc2c(c1C(=O)OCC)CCCC2)C)C#N
ethyl2(3((1Z)2cyano3((3ethoxyphenyl)amino)3oxoprop1en1yl)25dimethyl1Hpyrrol1yl)4567tetrahydro1benzothiophene3carboxylate
ethyl2(3((Z)2cyano3(3ethoxyanilino)3oxoprop1enyl)25dimethylpyrrol1yl)4567tetrahydro1benzothiophene3carboxylate
InChI=1SC29H31N3O4Sc1535231191022(1623)3127(33)21(1730)15201418(3)32(19(20)4)2826(29(34)3662)2412781325(24)3728h9111416H581213H214H3(H3133)b2115
MFCD02052220
ZINC000015012391
ZINC15012391
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