methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(1,3-benzodioxol-5-ylthiocarbamoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H23N3O5S MolecularWeight: 417.47872

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H23N3O5S/c1-25-19(24)17-6-4-15(28-17)12-22-7-2-8-23(10-9-22)20(29)21-14-3-5-16-18(11-14)27-13-26-16/h3-6,11H,2,7-10,12-13H2,1H3,(H,21,29)