(4-methylsulfanylphenyl)methyl 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate

Systemtic Name: (4-methylsulfanylphenyl)methyl 3-(2-methylpropyl)-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: (4-methylsulfanylphenyl)methyl 3-isobutyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-(2-methylpropyl)-4-oxo-1-phthalazinecarboxylic acid [4-(methylthio)phenyl]methyl ester IUPAC Name: (4-methylsulfanylphenyl)methyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate Traditional Name: 3-isobutyl-4-keto-phthalazine-1-carboxylic acid [4-(methylthio)benzyl] ester Formula: C21H22N2O3S MolecularWeight: 382.47598

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=CC=C(C=C3)SC

Isomeric SMILES

CC(C)CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC3=CC=C(C=C3)SC

InChI

InChI=1S/C21H22N2O3S/c1-14(2)12-23-20(24)18-7-5-4-6-17(18)19(22-23)21(25)26-13-15-8-10-16(27-3)11-9-15/h4-11,14H,12-13H2,1-3H3