(4-oxidanylidene-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-methyl-3-nitro-benzoate

Systemtic Name: (4-oxidanylidene-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-methyl-3-nitro-benzoate Openeye Name: (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl ester IUPAC Name: (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid (4-keto-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl ester Formula: C21H15N3O5S MolecularWeight: 421.4259

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OCC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OCC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

InChI

InChI=1S/C21H15N3O5S/c1-12-14(8-5-9-16(12)24(27)28)21(26)29-10-17-22-19(25)18-15(11-30-20(18)23-17)13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,22,23,25)