ethyl (3S)-4-[(1-oxidanylidenephthalazin-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate

Systemtic Name: ethyl (3S)-4-[(1-oxidanylidenephthalazin-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate Openeye Name: ethyl (3S)-4-[(1-oxophthalazin-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate CAS Name: (3S)-4-[(1-oxo-2-phthalazinyl)methyl]-3-thiomorpholin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-4-[(1-oxophthalazin-2-yl)methyl]thiomorpholin-4-ium-3-carboxylate Traditional Name: (3S)-4-[(1-ketophthalazin-2-yl)methyl]thiomorpholin-4-ium-3-carboxylic acid ethyl ester Formula: C16H20N3O3S+ MolecularWeight: 334.4133

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CSCC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2

Isomeric SMILES

CCOC(=O)[C@H]1CSCC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2

InChI

InChI=1S/C16H19N3O3S/c1-2-22-16(21)14-10-23-8-7-18(14)11-19-15(20)13-6-4-3-5-12(13)9-17-19/h3-6,9,14H,2,7-8,10-11H2,1H3/p+1/t14-/m1/s1