[2-oxidanylidene-2-(thiophen-2-ylmethylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: [2-oxidanylidene-2-(thiophen-2-ylmethylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-oxo-2-(2-thienylmethylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] ester IUPAC Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-keto-2-(2-thenylamino)ethyl] ester Formula: C21H26N2O6S2 MolecularWeight: 466.57094

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NCC2=CC=CS2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NCC2=CC=CS2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H26N2O6S2/c1-28-18-9-8-16(13-19(18)31(26,27)23-10-4-2-3-5-11-23)21(25)29-15-20(24)22-14-17-7-6-12-30-17/h6-9,12-13H,2-5,10-11,14-15H2,1H3,(H,22,24)