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

Systemtic Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-[(3-cyano-2-thienyl)amino]-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-[(3-cyano-2-thiophenyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-[(3-cyano-2-thienyl)amino]-2-keto-ethyl] ester Formula: C21H23N3O6S2 MolecularWeight: 477.55382

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CS2)C#N)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CS2)C#N)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H23N3O6S2/c1-29-17-7-6-15(12-18(17)32(27,28)24-9-4-2-3-5-10-24)21(26)30-14-19(25)23-20-16(13-22)8-11-31-20/h6-8,11-12H,2-5,9-10,14H2,1H3,(H,23,25)