methyl 2-[3-(phenylmethyl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Systemtic Name: methyl 2-[3-(phenylmethyl)sulfonylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Openeye Name: methyl 2-(3-benzylsulfonylpropanoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate CAS Name: 2-[[1-oxo-3-(phenylmethyl)sulfonylpropyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name: methyl 2-(3-benzylsulfonylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate Traditional Name: 2-(3-benzylsulfonylpropanoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester Formula: C20H23NO5S2 MolecularWeight: 421.53032

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C20H23NO5S2/c1-26-20(23)18-15-9-5-6-10-16(15)27-19(18)21-17(22)11-12-28(24,25)13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3,(H,21,22)