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

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-phenylsulfanylpyridine-3-carboxylate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 2-phenylsulfanylpyridine-3-carboxylate CAS Name: 2-(phenylthio)-3-pyridinecarboxylic 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-phenylsulfanylpyridine-3-carboxylate Traditional Name: 2-(phenylthio)nicotinic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C23H20N2O5S MolecularWeight: 436.4803

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C3=C(N=CC=C3)SC4=CC=CC=C4)OC1

InChI

InChI=1S/C23H20N2O5S/c26-21(25-16-9-10-19-20(14-16)29-13-5-12-28-19)15-30-23(27)18-8-4-11-24-22(18)31-17-6-2-1-3-7-17/h1-4,6-11,14H,5,12-13,15H2,(H,25,26)