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

Systemtic Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-ethoxyphenyl)sulfanyl-ethanone Openeye Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-ethoxyphenyl)sulfanyl-ethanone CAS Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-2-[(4-ethoxyphenyl)thio]ethanone IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone Traditional Name: 1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(p-phenetylthio)ethanone Formula: C23H29N2O3S+ MolecularWeight: 413.55296

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)SCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CCOC1=CC=C(C=C1)SCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C23H28N2O3S/c1-2-27-20-4-6-21(7-5-20)29-17-23(26)25-12-10-24(11-13-25)16-18-3-8-22-19(15-18)9-14-28-22/h3-8,15H,2,9-14,16-17H2,1H3/p+1