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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[1,3-bis(oxidanylidene)isoindol-2-yl]-4-methylsulfanyl-butanoate Openeye Name: [2-(azepan-1-yl)-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-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate Traditional Name: 4-(methylthio)-2-phthalimido-butyric acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)N1CCCCCC1)N2C(=O)C3=CC=CC=C3C2=O

Isomeric SMILES

CSCCC(C(=O)OCC(=O)N1CCCCCC1)N2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C21H26N2O5S/c1-29-13-10-17(23-19(25)15-8-4-5-9-16(15)20(23)26)21(27)28-14-18(24)22-11-6-2-3-7-12-22/h4-5,8-9,17H,2-3,6-7,10-14H2,1H3