methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)acetyl]amino]methyl]benzoic acid methyl ester Formula: C20H21NO5S MolecularWeight: 387.44944

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H21NO5S/c1-24-20(23)15-5-3-14(4-6-15)12-21-19(22)13-27-16-7-8-17-18(11-16)26-10-2-9-25-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,22)