[2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

Systemtic Name: [2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate Openeye Name: [2-(3-methylsulfonylanilino)-2-oxo-ethyl] (5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxylate CAS Name: (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid [2-(3-methylsulfonylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfonylanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate Traditional Name: (5S)-5-ethyl-4,5,6,7-tetrahydrobenzothiophene-2-carboxylic acid [2-keto-2-(3-mesylanilino)ethyl] ester Formula: C20H23NO5S2 MolecularWeight: 421.53032

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCC2=C(C1)C=C(S2)C(=O)OCC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

Isomeric SMILES

CC[C@H]1CCC2=C(C1)C=C(S2)C(=O)OCC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C20H23NO5S2/c1-3-13-7-8-17-14(9-13)10-18(27-17)20(23)26-12-19(22)21-15-5-4-6-16(11-15)28(2,24)25/h4-6,10-11,13H,3,7-9,12H2,1-2H3,(H,21,22)/t13-/m0/s1