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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-thieno[2,3-d]pyrimidin-2-yl]benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-thieno[2,3-d]pyrimidin-2-yl]benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-2-thieno[2,3-d]pyrimidinyl]benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid Traditional Name: 4-[6-methyl-4-(piperonylamino)thieno[2,3-d]pyrimidin-2-yl]benzoic acid Formula: C22H17N3O4S MolecularWeight: 419.45308

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(N=C(N=C2S1)C3=CC=C(C=C3)C(=O)O)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC2=C(N=C(N=C2S1)C3=CC=C(C=C3)C(=O)O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H17N3O4S/c1-12-8-16-20(23-10-13-2-7-17-18(9-13)29-11-28-17)24-19(25-21(16)30-12)14-3-5-15(6-4-14)22(26)27/h2-9H,10-11H2,1H3,(H,26,27)(H,23,24,25)