[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

Systemtic Name: [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxidanylidene-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Openeye Name: [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxo-ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate CAS Name: 2-[(4-cyanophenyl)methylthio]benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate Traditional Name: 2-[(4-cyanobenzyl)thio]benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-keto-ethyl] ester Formula: C26H22N2O5S MolecularWeight: 474.52828

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC2=CC=CC=C2O1)CNC(=O)COC(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1C(OC2=CC=CC=C2O1)CNC(=O)COC(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C26H22N2O5S/c27-13-18-9-11-19(12-10-18)17-34-24-8-4-1-5-21(24)26(30)32-16-25(29)28-14-20-15-31-22-6-2-3-7-23(22)33-20/h1-12,20H,14-17H2,(H,28,29)