ethyl 3-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)amino]propylcarbamothioylamino]benzoate

Systemtic Name: ethyl 3-[3-[(4-oxidanylidene-3H-phthalazin-1-yl)amino]propylcarbamothioylamino]benzoate Openeye Name: ethyl 3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylcarbamothioylamino]benzoate CAS Name: 3-[[[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylcarbamothioylamino]benzoate Traditional Name: 3-[3-[(4-keto-3H-phthalazin-1-yl)amino]propylthiocarbamoylamino]benzoic acid ethyl ester Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC(=S)NCCCNC2=NNC(=O)C3=CC=CC=C32

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=S)NCCCNC2=NNC(=O)C3=CC=CC=C32

InChI

InChI=1S/C21H23N5O3S/c1-2-29-20(28)14-7-5-8-15(13-14)24-21(30)23-12-6-11-22-18-16-9-3-4-10-17(16)19(27)26-25-18/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,22,25)(H,26,27)(H2,23,24,30)