[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate CAS Name: 3-[[(2,4-dimethylphenyl)thio]methyl]benzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate Traditional Name: 3-[[(2,4-dimethylphenyl)thio]methyl]benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C21H21NO3S MolecularWeight: 367.46134

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC2=CC=CC(=C2)C(=O)OCC(=O)NCC#C)C

Isomeric SMILES

CC1=CC(=C(C=C1)SCC2=CC=CC(=C2)C(=O)OCC(=O)NCC#C)C

InChI

InChI=1S/C21H21NO3S/c1-4-10-22-20(23)13-25-21(24)18-7-5-6-17(12-18)14-26-19-9-8-15(2)11-16(19)3/h1,5-9,11-12H,10,13-14H2,2-3H3,(H,22,23)