1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-ethanone

Systemtic Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-ethanone Openeye Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanyl-ethanone CAS Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-2-(4-thieno[2,3-d]pyrimidinylthio)ethanone IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone Traditional Name: 1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(thieno[2,3-d]pyrimidin-4-ylthio)ethanone Formula: C21H23N4O2S2+ MolecularWeight: 427.56292

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)CSC4=NC=NC5=C4C=CS5

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CCN(CC3)C(=O)CSC4=NC=NC5=C4C=CS5

InChI

InChI=1S/C21H22N4O2S2/c26-19(13-29-21-17-4-10-28-20(17)22-14-23-21)25-7-5-24(6-8-25)12-15-1-2-18-16(11-15)3-9-27-18/h1-2,4,10-11,14H,3,5-9,12-13H2/p+1