3-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 4-oxo-3-[2-oxo-2-[2-(p-tolylsulfanyl)ethylamino]ethyl]phthalazine-1-carboxylic acid CAS Name: 3-[2-[2-[(4-methylphenyl)thio]ethylamino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 4-keto-3-[2-keto-2-[2-(p-tolylthio)ethylamino]ethyl]phthalazine-1-carboxylic acid Formula: C20H19N3O4S MolecularWeight: 397.44756

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCNC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)SCCNC(=O)CN2C(=O)C3=CC=CC=C3C(=N2)C(=O)O

InChI

InChI=1S/C20H19N3O4S/c1-13-6-8-14(9-7-13)28-11-10-21-17(24)12-23-19(25)16-5-3-2-4-15(16)18(22-23)20(26)27/h2-9H,10-12H2,1H3,(H,21,24)(H,26,27)