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

Systemtic Name: (5,6-dimethyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)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-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid (4-keto-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl ester Formula: C20H20N4O5S MolecularWeight: 428.4616

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)COC(=O)C3=CC(=C(C=C3)N4CCCC4)[N+](=O)[O-])C

InChI

InChI=1S/C20H20N4O5S/c1-11-12(2)30-19-17(11)18(25)21-16(22-19)10-29-20(26)13-5-6-14(15(9-13)24(27)28)23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,21,22,25)