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

Systemtic Name: ethyl 5-methyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 5-methyl-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C21H25N4O2S+ MolecularWeight: 397.5138

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N4O2S/c1-3-27-21(26)18-15(2)17-19(22-14-23-20(17)28-18)25-11-9-24(10-12-25)13-16-7-5-4-6-8-16/h4-8,14H,3,9-13H2,1-2H3/p+1