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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methyl-thieno[2,3-d]pyrimidin-2-yl]benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methyl-thieno[2,3-d]pyrimidin-2-yl]benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methyl-2-thieno[2,3-d]pyrimidinyl]benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid Traditional Name: 4-[5-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=CSC2=NC(=NC(=C12)NCC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C(=O)O

Isomeric SMILES

CC1=CSC2=NC(=NC(=C12)NCC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C(=O)O

InChI

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