ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 5-methyl-4-(4-piperonylpiperazin-4-ium-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C22H25N4O4S+ MolecularWeight: 441.5233

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(N=CN=C2S1)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C

Isomeric SMILES

CCOC(=O)C1=C(C2=C(N=CN=C2S1)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C

InChI

InChI=1S/C22H24N4O4S/c1-3-28-22(27)19-14(2)18-20(23-12-24-21(18)31-19)26-8-6-25(7-9-26)11-15-4-5-16-17(10-15)30-13-29-16/h4-5,10,12H,3,6-9,11,13H2,1-2H3/p+1