[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylethanoate

Systemtic Name: [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 2-(2,4-dimethylphenyl)sulfanylethanoate Openeye Name: [(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate CAS Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate Traditional Name: 2-[(2,4-dimethylphenyl)thio]acetic acid [(1R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H25NO3S MolecularWeight: 383.5038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)SCC(=O)OC(C)C(=O)N2CCC3=CC=CC=C3C2)C

Isomeric SMILES

CC1=CC(=C(C=C1)SCC(=O)O[C@H](C)C(=O)N2CCC3=CC=CC=C3C2)C

InChI

InChI=1S/C22H25NO3S/c1-15-8-9-20(16(2)12-15)27-14-21(24)26-17(3)22(25)23-11-10-18-6-4-5-7-19(18)13-23/h4-9,12,17H,10-11,13-14H2,1-3H3/t17-/m1/s1