methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-thieno[2,3-d]pyrimidin-2-yl]benzoate

Systemtic Name: methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-thieno[2,3-d]pyrimidin-2-yl]benzoate Openeye Name: methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-thieno[2,3-d]pyrimidin-2-yl]benzoate CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-2-thieno[2,3-d]pyrimidinyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoate Traditional Name: 4-[6-nitro-4-(piperonylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid methyl ester Formula: C22H16N4O6S MolecularWeight: 464.45064

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=NC(=C3C=C(SC3=N2)[N+](=O)[O-])NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=NC(=C3C=C(SC3=N2)[N+](=O)[O-])NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H16N4O6S/c1-30-22(27)14-5-3-13(4-6-14)19-24-20(15-9-18(26(28)29)33-21(15)25-19)23-10-12-2-7-16-17(8-12)32-11-31-16/h2-9H,10-11H2,1H3,(H,23,24,25)