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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-2-thieno[2,3-d]pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethylamino)-6-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[6-methyl-4-(piperonylamino)thieno[2,3-d]pyrimidin-2-yl]isonipecotic acid Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(N=C(N=C2S1)N3CCC(CC3)C(=O)O)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC2=C(N=C(N=C2S1)N3CCC(CC3)C(=O)O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H22N4O4S/c1-12-8-15-18(22-10-13-2-3-16-17(9-13)29-11-28-16)23-21(24-19(15)30-12)25-6-4-14(5-7-25)20(26)27/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,26,27)(H,22,23,24)