[1-oxidanylidene-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [1-oxidanylidene-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [1-methyl-2-oxo-2-(2-thienylmethylamino)ethyl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-keto-1-methyl-2-(2-thenylamino)ethyl] ester Formula: C20H24N2O5S2 MolecularWeight: 436.54496

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OC(C)C(=O)NCC3=CC=CS3

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OC(C)C(=O)NCC3=CC=CS3

InChI

InChI=1S/C20H24N2O5S2/c1-3-29(25,26)22-13-16-8-5-4-7-15(16)11-18(22)20(24)27-14(2)19(23)21-12-17-9-6-10-28-17/h4-10,14,18H,3,11-13H2,1-2H3,(H,21,23)/t14?,18-/m0/s1