methyl 5-[[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

Systemtic Name: methyl 5-[[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[[(2-chlorophenyl)methylamino]-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[(2-chlorobenzyl)thiocarbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C20H24ClN3O3S MolecularWeight: 421.94086

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NCC3=CC=CC=C3Cl

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NCC3=CC=CC=C3Cl

InChI

InChI=1S/C20H24ClN3O3S/c1-26-19(25)18-8-7-16(27-18)14-23-9-4-10-24(12-11-23)20(28)22-13-15-5-2-3-6-17(15)21/h2-3,5-8H,4,9-14H2,1H3,(H,22,28)