[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 3-methyl-4-oxidanylidene-phthalazine-1-carboxylate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 3-methyl-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 3-methyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-methyl-4-oxo-1-phthalazinecarboxylic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate Traditional Name: 4-keto-3-methyl-phthalazine-1-carboxylic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NCCCSC3=CC=CC=C3

Isomeric SMILES

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NCCCSC3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-24-20(26)17-11-6-5-10-16(17)19(23-24)21(27)28-14-18(25)22-12-7-13-29-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,22,25)