[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-methoxy-4-methylsulfanyl-benzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-methoxy-4-methylsulfanyl-benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 2-methoxy-4-methylsulfanyl-benzoate CAS Name: 2-methoxy-4-(methylthio)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-methoxy-4-methylsulfanylbenzoate Traditional Name: 2-methoxy-4-(methylthio)benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C20H21NO6S MolecularWeight: 403.44884

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H21NO6S/c1-24-17-11-14(28-2)5-6-15(17)20(23)27-12-19(22)21-13-4-7-16-18(10-13)26-9-3-8-25-16/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,21,22)