[2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-[1,3-bis(oxidanylidene)isoindol-2-yl]-4-methylsulfanyl-butanoate

Systemtic Name: [2-(2-cyanoethylamino)-2-oxidanylidene-ethyl] 2-[1,3-bis(oxidanylidene)isoindol-2-yl]-4-methylsulfanyl-butanoate Openeye Name: [2-(2-cyanoethylamino)-2-oxo-ethyl] 2-(1,3-dioxoisoindolin-2-yl)-4-methylsulfanyl-butanoate CAS Name: 2-(1,3-dioxo-2-isoindolyl)-4-(methylthio)butanoic acid [2-(2-cyanoethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate Traditional Name: 4-(methylthio)-2-phthalimido-butyric acid [2-(2-cyanoethylamino)-2-keto-ethyl] ester Formula: C18H19N3O5S MolecularWeight: 389.42556

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)NCCC#N)N1C(=O)C2=CC=CC=C2C1=O

Isomeric SMILES

CSCCC(C(=O)OCC(=O)NCCC#N)N1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C18H19N3O5S/c1-27-10-7-14(18(25)26-11-15(22)20-9-4-8-19)21-16(23)12-5-2-3-6-13(12)17(21)24/h2-3,5-6,14H,4,7,9-11H2,1H3,(H,20,22)