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

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3-pentyl-phthalazine-1-carboxylate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 4-oxo-3-pentyl-phthalazine-1-carboxylate CAS Name: 4-oxo-3-pentyl-1-phthalazinecarboxylic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate Traditional Name: 3-amyl-4-keto-phthalazine-1-carboxylic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C23H25N3O4S MolecularWeight: 439.5273

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC(=CC=C3)SC

Isomeric SMILES

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)OCC(=O)NC3=CC(=CC=C3)SC

InChI

InChI=1S/C23H25N3O4S/c1-3-4-7-13-26-22(28)19-12-6-5-11-18(19)21(25-26)23(29)30-15-20(27)24-16-9-8-10-17(14-16)31-2/h5-6,8-12,14H,3-4,7,13,15H2,1-2H3,(H,24,27)