4-[[2-[(4-nitrophenyl)methylsulfanyl]-4-oxidanylidene-thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate

Systemtic Name: 4-[[2-[(4-nitrophenyl)methylsulfanyl]-4-oxidanylidene-thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate Openeye Name: 4-[[2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexanecarboxylate CAS Name: 4-[[2-[(4-nitrophenyl)methylthio]-4-oxo-3-thieno[3,2-d]pyrimidinyl]methyl]-1-cyclohexanecarboxylate IUPAC Name: 4-[[2-[(4-nitrophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxylate Traditional Name: 4-[[4-keto-2-[(4-nitrobenzyl)thio]thieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexanecarboxylate Formula: C21H20N3O5S2- MolecularWeight: 458.5306

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CCC1CN2C(=O)C3=C(C=CS3)N=C2SCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CC(CCC1CN2C(=O)C3=C(C=CS3)N=C2SCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)[O-]

InChI

InChI=1S/C21H21N3O5S2/c25-19-18-17(9-10-30-18)22-21(31-12-14-3-7-16(8-4-14)24(28)29)23(19)11-13-1-5-15(6-2-13)20(26)27/h3-4,7-10,13,15H,1-2,5-6,11-12H2,(H,26,27)/p-1