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

Systemtic Name: methyl 5-[[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(4-benzyloxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(4-phenylmethoxyanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[(4-benzoxyphenyl)thiocarbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C26H29N3O4S MolecularWeight: 479.59116

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CC=C(C=C3)OCC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(O1)CN2CCCN(CC2)C(=S)NC3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C26H29N3O4S/c1-31-25(30)24-13-12-23(33-24)18-28-14-5-15-29(17-16-28)26(34)27-21-8-10-22(11-9-21)32-19-20-6-3-2-4-7-20/h2-4,6-13H,5,14-19H2,1H3,(H,27,34)