methyl 5-[[4-(2-methoxy-4-methylsulfanyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(2-methoxy-4-methylsulfanyl-phenyl)carbonyl-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(2-methoxy-4-methylsulfanyl-benzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[[2-methoxy-4-(methylthio)phenyl]-oxomethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(2-methoxy-4-methylsulfanylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[2-methoxy-4-(methylthio)benzoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)SC)C(=O)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

Isomeric SMILES

COC1=C(C=CC(=C1)SC)C(=O)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

InChI

InChI=1S/C21H26N2O5S/c1-26-19-13-16(29-3)6-7-17(19)20(24)23-10-4-9-22(11-12-23)14-15-5-8-18(28-15)21(25)27-2/h5-8,13H,4,9-12,14H2,1-3H3