1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone

Systemtic Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone Openeye Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanyl-ethanone CAS Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(4-nitrophenyl)thio]ethanone IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitrophenyl)sulfanylethanone Traditional Name: 1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-2-[(4-nitrophenyl)thio]ethanone Formula: C21H24N3O4S+ MolecularWeight: 414.49796

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)CSC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)CSC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O4S/c25-21(15-29-19-4-2-18(3-5-19)24(26)27)23-10-8-22(9-11-23)14-16-1-6-20-17(13-16)7-12-28-20/h1-6,13H,7-12,14-15H2/p+1