N-(4-methylpiperazin-4-ium-1-yl)-3-[(phenylmethylsulfanyl)methyl]-1-benzofuran-2-carboxamide

Systemtic Name: N-(4-methylpiperazin-4-ium-1-yl)-3-[(phenylmethylsulfanyl)methyl]-1-benzofuran-2-carboxamide Openeye Name: 3-(benzylsulfanylmethyl)-N-(4-methylpiperazin-4-ium-1-yl)benzofuran-2-carboxamide CAS Name: N-(4-methyl-1-piperazin-4-iumyl)-3-[(phenylmethylthio)methyl]-2-benzofurancarboxamide IUPAC Name: 3-(benzylsulfanylmethyl)-N-(4-methylpiperazin-4-ium-1-yl)-1-benzofuran-2-carboxamide Traditional Name: 3-[(benzylthio)methyl]-N-(4-methylpiperazin-4-ium-1-yl)coumarilamide Formula: C22H26N3O2S+ MolecularWeight: 396.52574

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)NC(=O)C2=C(C3=CC=CC=C3O2)CSCC4=CC=CC=C4

Isomeric SMILES

C[NH+]1CCN(CC1)NC(=O)C2=C(C3=CC=CC=C3O2)CSCC4=CC=CC=C4

InChI

InChI=1S/C22H25N3O2S/c1-24-11-13-25(14-12-24)23-22(26)21-19(18-9-5-6-10-20(18)27-21)16-28-15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,23,26)/p+1