[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3H-phthalazine-1-carboxylate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-oxidanylidene-3H-phthalazine-1-carboxylate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-oxo-3H-phthalazine-1-carboxylate CAS Name: 4-oxo-3H-phthalazine-1-carboxylic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate Traditional Name: 4-keto-3H-phthalazine-1-carboxylic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C20H16N4O4S MolecularWeight: 408.43044

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=NNC(=O)C3=CC=CC=C32)C)SC#N

Isomeric SMILES

CC1=CC(=CC(=C1NC(=O)COC(=O)C2=NNC(=O)C3=CC=CC=C32)C)SC#N

InChI

InChI=1S/C20H16N4O4S/c1-11-7-13(29-10-21)8-12(2)17(11)22-16(25)9-28-20(27)18-14-5-3-4-6-15(14)19(26)24-23-18/h3-8H,9H2,1-2H3,(H,22,25)(H,24,26)