3-phenylpropyl 5-oxidanylidene-5-[(pyridin-4-ylcarbonylamino)carbamothioylamino]pentanoate

Systemtic Name: 3-phenylpropyl 5-oxidanylidene-5-[(pyridin-4-ylcarbonylamino)carbamothioylamino]pentanoate Openeye Name: 3-phenylpropyl 5-oxo-5-[(pyridine-4-carbonylamino)carbamothioylamino]pentanoate CAS Name: 5-oxo-5-[[[[oxo(pyridin-4-yl)methyl]hydrazo]-sulfanylidenemethyl]amino]pentanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 5-oxo-5-[(pyridine-4-carbonylamino)carbamothioylamino]pentanoate Traditional Name: 5-(isonicotinamidothiocarbamoylamino)-5-keto-valeric acid 3-phenylpropyl ester Formula: C21H24N4O4S MolecularWeight: 428.50466

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)C2=CC=NC=C2

Isomeric SMILES

C1=CC=C(C=C1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)C2=CC=NC=C2

InChI

InChI=1S/C21H24N4O4S/c26-18(23-21(30)25-24-20(28)17-11-13-22-14-12-17)9-4-10-19(27)29-15-5-8-16-6-2-1-3-7-16/h1-3,6-7,11-14H,4-5,8-10,15H2,(H,24,28)(H2,23,25,26,30)