[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 4-(5-methylpyrazol-1-yl)benzoate CAS Name: 4-(5-methyl-1-pyrazolyl)benzoic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate Traditional Name: 4-(5-methylpyrazol-1-yl)benzoic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=NN1C2=CC=C(C=C2)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

InChI

InChI=1S/C22H23N3O3S/c1-17-11-12-24-25(17)20-9-7-19(8-10-20)22(27)28-15-21(26)23-13-14-29-16-18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,23,26)