[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone

Systemtic Name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone Openeye Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitro-phenyl)methanone CAS Name: [4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazinyl]-[4-(methylthio)-3-nitrophenyl]methanone IUPAC Name: [4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone Traditional Name: [4-(coumaran-5-ylmethyl)piperazino]-[4-(methylthio)-3-nitro-phenyl]methanone Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O4S/c1-29-20-5-3-17(13-18(20)24(26)27)21(25)23-9-7-22(8-10-23)14-15-2-4-19-16(12-15)6-11-28-19/h2-5,12-13H,6-11,14H2,1H3