[2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-(phenylmethyl)phthalazine-1-carboxylate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 3-benzyl-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-(phenylmethyl)-1-phthalazinecarboxylic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate Traditional Name: 3-benzyl-4-keto-phthalazine-1-carboxylic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C25H21N3O4S MolecularWeight: 459.51694

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)COC(=O)C2=NN(C(=O)C3=CC=CC=C32)CC4=CC=CC=C4

InChI

InChI=1S/C25H21N3O4S/c1-33-19-11-7-10-18(14-19)26-22(29)16-32-25(31)23-20-12-5-6-13-21(20)24(30)28(27-23)15-17-8-3-2-4-9-17/h2-14H,15-16H2,1H3,(H,26,29)