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

Systemtic Name: [2-[(4-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-propyl-phthalazine-1-carboxylate Openeye Name: [2-(4-methylsulfanylanilino)-2-oxo-ethyl] 4-oxo-3-propyl-phthalazine-1-carboxylate CAS Name: 4-oxo-3-propyl-1-phthalazinecarboxylic acid [2-[4-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate Traditional Name: 4-keto-3-propyl-phthalazine-1-carboxylic acid [2-keto-2-[4-(methylthio)anilino]ethyl] ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC=C(C=C3)SC

Isomeric SMILES

CCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC=C(C=C3)SC

InChI

InChI=1S/C21H21N3O4S/c1-3-12-24-20(26)17-7-5-4-6-16(17)19(23-24)21(27)28-13-18(25)22-14-8-10-15(29-2)11-9-14/h4-11H,3,12-13H2,1-2H3,(H,22,25)