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

Systemtic Name: methyl 5-[[4-[(2-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(2-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(2-ethoxyanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(2-ethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-(o-phenetylthiocarbamoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C21H27N3O4S MolecularWeight: 417.52178

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

Isomeric SMILES

CCOC1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

InChI

InChI=1S/C21H27N3O4S/c1-3-27-18-8-5-4-7-17(18)22-21(29)24-12-6-11-23(13-14-24)15-16-9-10-19(28-16)20(25)26-2/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,22,29)