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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-thieno[2,3-d]pyrimidin-2-yl]benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-thieno[2,3-d]pyrimidin-2-yl]benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitro-2-thieno[2,3-d]pyrimidinyl]benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-nitrothieno[2,3-d]pyrimidin-2-yl]benzoic acid Traditional Name: 4-[6-nitro-4-(piperonylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid Formula: C21H14N4O6S MolecularWeight: 450.42406

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=C4C=C(SC4=NC(=N3)C5=CC=C(C=C5)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=C4C=C(SC4=NC(=N3)C5=CC=C(C=C5)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H14N4O6S/c26-21(27)13-4-2-12(3-5-13)18-23-19(14-8-17(25(28)29)32-20(14)24-18)22-9-11-1-6-15-16(7-11)31-10-30-15/h1-8H,9-10H2,(H,26,27)(H,22,23,24)