[1,3-bis(oxidanylidene)isoindol-2-yl]methyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate

Systemtic Name: [1,3-bis(oxidanylidene)isoindol-2-yl]methyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate Openeye Name: (1,3-dioxoisoindolin-2-yl)methyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate CAS Name: 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]propanoic acid (1,3-dioxo-2-isoindolyl)methyl ester IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoate Traditional Name: 2-[(5-methyl-[1,2,4]triazin[5,6-b]indol-3-yl)thio]propionic acid phthalimidomethyl ester Formula: C22H17N5O4S MolecularWeight: 447.46648

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCN1C(=O)C2=CC=CC=C2C1=O)SC3=NC4=C(C5=CC=CC=C5N4C)N=N3

Isomeric SMILES

CC(C(=O)OCN1C(=O)C2=CC=CC=C2C1=O)SC3=NC4=C(C5=CC=CC=C5N4C)N=N3

InChI

InChI=1S/C22H17N5O4S/c1-12(21(30)31-11-27-19(28)13-7-3-4-8-14(13)20(27)29)32-22-23-18-17(24-25-22)15-9-5-6-10-16(15)26(18)2/h3-10,12H,11H2,1-2H3