[2-(5-bromanylthiophen-2-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: [2-(5-bromanylthiophen-2-yl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(5-bromo-2-thienyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(5-bromo-2-thiophenyl)-2-oxoethyl] ester IUPAC Name: [2-(5-bromothiophen-2-yl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(5-bromo-2-thienyl)-2-keto-ethyl] ester Formula: C20H22BrNO6S2 MolecularWeight: 516.42578

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=C(S2)Br)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=C(S2)Br)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H22BrNO6S2/c1-27-16-7-6-14(20(24)28-13-15(23)17-8-9-19(21)29-17)12-18(16)30(25,26)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11,13H2,1H3