(5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: (5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl ester IUPAC Name: (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid (4-keto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl ester Formula: C21H22N4O5S MolecularWeight: 442.48818

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-])C

InChI

InChI=1S/C21H22N4O5S/c1-12-13(2)31-20-18(12)19(26)22-17(23-20)11-30-21(27)14-6-7-15(16(10-14)25(28)29)24-8-4-3-5-9-24/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,23,26)