methyl 5-[[4-[2-(2-phenoxyethylsulfanyl)ethanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-[2-(2-phenoxyethylsulfanyl)ethanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[2-(2-phenoxyethylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[1-oxo-2-(2-phenoxyethylthio)ethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[2-(2-phenoxyethylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[2-(2-phenoxyethylthio)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C22H28N2O5S MolecularWeight: 432.53312

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)CSCCOC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=O)CSCCOC3=CC=CC=C3

InChI

InChI=1S/C22H28N2O5S/c1-27-22(26)20-9-8-19(29-20)16-23-10-5-11-24(13-12-23)21(25)17-30-15-14-28-18-6-3-2-4-7-18/h2-4,6-9H,5,10-17H2,1H3