methyl 6-[[(3-methyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]carbamothioylamino]hexanoate

Systemtic Name: methyl 6-[[(3-methyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]carbamothioylamino]hexanoate Openeye Name: methyl 6-[[(3-methyl-4-oxo-phthalazine-1-carbonyl)amino]carbamothioylamino]hexanoate CAS Name: 6-[[[[(3-methyl-4-oxo-1-phthalazinyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[(3-methyl-4-oxophthalazine-1-carbonyl)amino]carbamothioylamino]hexanoate Traditional Name: 6-[[(4-keto-3-methyl-phthalazine-1-carbonyl)amino]thiocarbamoylamino]hexanoic acid methyl ester Formula: C18H23N5O4S MolecularWeight: 405.47132

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCCCC(=O)OC

Isomeric SMILES

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCCCC(=O)OC

InChI

InChI=1S/C18H23N5O4S/c1-23-17(26)13-9-6-5-8-12(13)15(22-23)16(25)20-21-18(28)19-11-7-3-4-10-14(24)27-2/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,20,25)(H2,19,21,28)