3-phenylpropyl 4-[(3-cyano-4,6-dimethyl-2-oxidanylidene-pyridin-1-yl)carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: 3-phenylpropyl 4-[(3-cyano-4,6-dimethyl-2-oxidanylidene-pyridin-1-yl)carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: 3-phenylpropyl 4-[(3-cyano-4,6-dimethyl-2-oxo-1-pyridyl)carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)amino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 4-[(3-cyano-4,6-dimethyl-2-oxopyridin-1-yl)carbamothioylamino]-4-oxobutanoate Traditional Name: 4-[(3-cyano-2-keto-4,6-dimethyl-1-pyridyl)thiocarbamoylamino]-4-keto-butyric acid 3-phenylpropyl ester Formula: C22H24N4O4S MolecularWeight: 440.51536

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=O)N1NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)C#N)C

Isomeric SMILES

CC1=CC(=C(C(=O)N1NC(=S)NC(=O)CCC(=O)OCCCC2=CC=CC=C2)C#N)C

InChI

InChI=1S/C22H24N4O4S/c1-15-13-16(2)26(21(29)18(15)14-23)25-22(31)24-19(27)10-11-20(28)30-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,13H,6,9-12H2,1-2H3,(H2,24,25,27,31)