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

Systemtic Name: methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Openeye Name: methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate CAS Name: 5-[[4-[(2-ethoxycarbonylanilino)-sulfanylidenemethyl]-1,4-diazepan-1-yl]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate Traditional Name: 5-[[4-[(2-carbethoxyphenyl)thiocarbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylic acid methyl ester Formula: C22H27N3O5S MolecularWeight: 445.53188

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC3=CC=C(O3)C(=O)OC

InChI

InChI=1S/C22H27N3O5S/c1-3-29-20(26)17-7-4-5-8-18(17)23-22(31)25-12-6-11-24(13-14-25)15-16-9-10-19(30-16)21(27)28-2/h4-5,7-10H,3,6,11-15H2,1-2H3,(H,23,31)