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

Systemtic Name: methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)ethanoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[2-(benzenecarbonothioylthio)-1-oxoethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[2-(benzenecarbonothioylthio)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C21H24N2O4S2 MolecularWeight: 432.55626

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O4S2/c1-26-20(25)18-9-8-17(27-18)14-22-10-5-11-23(13-12-22)19(24)15-29-21(28)16-6-3-2-4-7-16/h2-4,6-9H,5,10-15H2,1H3