methyl 4-[[(3-ethyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]carbamothioylamino]butanoate

Systemtic Name: methyl 4-[[(3-ethyl-4-oxidanylidene-phthalazin-1-yl)carbonylamino]carbamothioylamino]butanoate Openeye Name: methyl 4-[[(3-ethyl-4-oxo-phthalazine-1-carbonyl)amino]carbamothioylamino]butanoate CAS Name: 4-[[[[(3-ethyl-4-oxo-1-phthalazinyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 4-[[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]carbamothioylamino]butanoate Traditional Name: 4-[[(3-ethyl-4-keto-phthalazine-1-carbonyl)amino]thiocarbamoylamino]butyric acid methyl ester Formula: C17H21N5O4S MolecularWeight: 391.44474

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCC(=O)OC

Isomeric SMILES

CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)NNC(=S)NCCCC(=O)OC

InChI

InChI=1S/C17H21N5O4S/c1-3-22-16(25)12-8-5-4-7-11(12)14(21-22)15(24)19-20-17(27)18-10-6-9-13(23)26-2/h4-5,7-8H,3,6,9-10H2,1-2H3,(H,19,24)(H2,18,20,27)