methyl 3-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carboxylate

Systemtic Name: methyl 3-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carboxylate Openeye Name: methyl 3-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carboxylate CAS Name: 3-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]sulfonyl]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carboxylate Traditional Name: 3-[[4-[2-keto-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carboxylic acid methyl ester Formula: C21H27N3O5S2 MolecularWeight: 465.58618

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)S(=O)(=O)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CS1)S(=O)(=O)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O5S2/c1-29-21(26)20-18(9-15-30-20)31(27,28)24-12-5-11-23(13-14-24)16-19(25)22-10-8-17-6-3-2-4-7-17/h2-4,6-7,9,15H,5,8,10-14,16H2,1H3,(H,22,25)