[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(4-thiophen-2-ylcarbonylpiperazin-1-yl)methanone

Systemtic Name: [4-(3-methylbutylsulfanyl)-3-nitro-phenyl]-(4-thiophen-2-ylcarbonylpiperazin-1-yl)methanone Openeye Name: (4-isopentylsulfanyl-3-nitro-phenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone CAS Name: [4-(3-methylbutylthio)-3-nitrophenyl]-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]methanone IUPAC Name: [4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone Traditional Name: [4-(isoamylthio)-3-nitro-phenyl]-[4-(2-thenoyl)piperazino]methanone Formula: C21H25N3O4S2 MolecularWeight: 447.5709

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)C3=CC=CS3)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCSC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C(=O)C3=CC=CS3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O4S2/c1-15(2)7-13-30-18-6-5-16(14-17(18)24(27)28)20(25)22-8-10-23(11-9-22)21(26)19-4-3-12-29-19/h3-6,12,14-15H,7-11,13H2,1-2H3