cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)amino]-1-oxidanylidene-propan-2-yl]sulfanylethanoate

Systemtic Name: cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)amino]-1-oxidanylidene-propan-2-yl]sulfanylethanoate Openeye Name: cyanomethyl 2-[(1S)-2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-1-methyl-2-oxo-ethyl]sulfanylacetate CAS Name: 2-[[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)amino]-1-oxopropan-2-yl]thio]acetic acid cyanomethyl ester IUPAC Name: cyanomethyl 2-[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetate Traditional Name: 2-[[(1S)-2-keto-2-[(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)amino]-1-methyl-ethyl]thio]acetic acid cyanomethyl ester Formula: C18H20N4O4S MolecularWeight: 388.4408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C)SCC(=O)OCC#N

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)[C@H](C)SCC(=O)OCC#N

InChI

InChI=1S/C18H20N4O4S/c1-12-16(18(25)22(21(12)3)14-7-5-4-6-8-14)20-17(24)13(2)27-11-15(23)26-10-9-19/h4-8,13H,10-11H2,1-3H3,(H,20,24)/t13-/m0/s1