[2-(5-methylthiophen-2-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(5-methylthiophen-2-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(5-methyl-2-thienyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid [2-(5-methyl-2-thiophenyl)-2-oxoethyl] ester IUPAC Name: [2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(5-methyl-2-thienyl)ethyl] ester Formula: C20H23NO5S2 MolecularWeight: 421.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC=C(S1)C(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H23NO5S2/c1-15-9-10-19(27-15)18(22)14-26-20(23)16-7-6-8-17(13-16)28(24,25)21-11-4-2-3-5-12-21/h6-10,13H,2-5,11-12,14H2,1H3