[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate CAS Name: 3-cyano-6-cyclopropyl-2-(methylthio)-4-pyridinecarboxylic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate Traditional Name: 3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=NC(=C2C#N)SC)C3CC3

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)C2=CC(=NC(=C2C#N)SC)C3CC3

InChI

InChI=1S/C22H23N3O3S/c1-5-8-25-13(2)9-16(14(25)3)20(26)12-28-22(27)17-10-19(15-6-7-15)24-21(29-4)18(17)11-23/h5,9-10,15H,1,6-8,12H2,2-4H3