methyl 3-[(3-chlorophenyl)methylsulfanyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-oxidanylidene-phthalazin-3-ium-6-carboxylate

Systemtic Name: methyl 3-[(3-chlorophenyl)methylsulfanyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-oxidanylidene-phthalazin-3-ium-6-carboxylate Openeye Name: methyl 3-[(3-chlorophenyl)methylsulfanyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-oxo-phthalazin-3-ium-6-carboxylate CAS Name: 3-[(3-chlorophenyl)methylthio]-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1-oxo-6-phthalazin-3-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-[(3-chlorophenyl)methylsulfanyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-oxophthalazin-3-ium-6-carboxylate Traditional Name: 3-[(3-chlorobenzyl)thio]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-keto-phthalazin-3-ium-6-carboxylic acid methyl ester Formula: C23H21ClN5O3S+ MolecularWeight: 482.96254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)NN2C(=O)C3=C(C=C(C=C3)C(=O)OC)C=[N+]2SCC4=CC(=CC=C4)Cl)C

Isomeric SMILES

CC1=CC(=NC(=N1)NN2C(=O)C3=C(C=C(C=C3)C(=O)OC)C=[N+]2SCC4=CC(=CC=C4)Cl)C

InChI

InChI=1S/C23H20ClN5O3S/c1-14-9-15(2)26-23(25-14)27-29-21(30)20-8-7-17(22(31)32-3)11-18(20)12-28(29)33-13-16-5-4-6-19(24)10-16/h4-12H,13H2,1-3H3/p+1