[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylethanoate

Systemtic Name: [2-oxidanylidene-2-[(phenylmethyl)amino]ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylethanoate Openeye Name: [2-(benzylamino)-2-oxo-ethyl] 2-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)sulfanylacetate CAS Name: 2-[(3,5-dimethyl-1-phenyl-4-pyrazolyl)thio]acetic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester IUPAC Name: [2-(benzylamino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate Traditional Name: 2-[(3,5-dimethyl-1-phenyl-pyrazol-4-yl)thio]acetic acid [2-(benzylamino)-2-keto-ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)SCC(=O)OCC(=O)NCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)SCC(=O)OCC(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C22H23N3O3S/c1-16-22(17(2)25(24-16)19-11-7-4-8-12-19)29-15-21(27)28-14-20(26)23-13-18-9-5-3-6-10-18/h3-12H,13-15H2,1-2H3,(H,23,26)