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

Systemtic Name: methyl 5-[[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(2,2-diphenylethylamino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(2,2-diphenylethylthiocarbamoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C27H31N3O3S MolecularWeight: 477.61834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NCC(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NCC(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H31N3O3S/c1-32-26(31)25-14-13-23(33-25)20-29-15-8-16-30(18-17-29)27(34)28-19-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-14,24H,8,15-20H2,1H3,(H,28,34)