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

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 3-hexyl-4-oxidanylidene-phthalazine-1-carboxylate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 3-hexyl-4-oxo-phthalazine-1-carboxylate CAS Name: 3-hexyl-4-oxo-1-phthalazinecarboxylic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate Traditional Name: 3-hexyl-4-keto-phthalazine-1-carboxylic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C24H27N3O4S MolecularWeight: 453.55388

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC(=CC=C3)SC

Isomeric SMILES

CCCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC(=CC=C3)SC

InChI

InChI=1S/C24H27N3O4S/c1-3-4-5-8-14-27-23(29)20-13-7-6-12-19(20)22(26-27)24(30)31-16-21(28)25-17-10-9-11-18(15-17)32-2/h6-7,9-13,15H,3-5,8,14,16H2,1-2H3,(H,25,28)