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

Systemtic Name: 2-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone Openeye Name: 2-[2-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone CAS Name: 2-[[2-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]thio]-1-(1-pyrrolidinyl)ethanone IUPAC Name: 2-[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone Traditional Name: 2-[[2-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]thio]-1-pyrrolidino-ethanone Formula: C26H32N3O3S+ MolecularWeight: 466.61558

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)CSC2=CC=CC=C2C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

Isomeric SMILES

C1CCN(C1)C(=O)CSC2=CC=CC=C2C(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C26H31N3O3S/c30-25(28-10-3-4-11-28)19-33-24-6-2-1-5-22(24)26(31)29-14-12-27(13-15-29)18-20-7-8-23-21(17-20)9-16-32-23/h1-2,5-8,17H,3-4,9-16,18-19H2/p+1