[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C25H20N2O5S MolecularWeight: 460.5017

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=CC=CC=C3SC4=CC=CC=C4C#N)OC1

InChI

InChI=1S/C25H20N2O5S/c26-15-17-6-1-3-8-22(17)33-23-9-4-2-7-19(23)25(29)32-16-24(28)27-18-10-11-20-21(14-18)31-13-5-12-30-20/h1-4,6-11,14H,5,12-13,16H2,(H,27,28)