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

Systemtic Name: ethyl 4-(azepan-1-yl)-5-methyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: ethyl 4-(azepan-1-yl)-5-methyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 4-(1-azepanyl)-5-methyl-2-(1-piperidin-1-iumylmethyl)-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(azepan-1-yl)-5-methyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 4-(azepan-1-yl)-5-methyl-2-(piperidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester Formula: C22H33N4O2S+ MolecularWeight: 417.58802

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=C(N=C(N=C2S1)C[NH+]3CCCCC3)N4CCCCCC4)C

Isomeric SMILES

CCOC(=O)C1=C(C2=C(N=C(N=C2S1)C[NH+]3CCCCC3)N4CCCCCC4)C

InChI

InChI=1S/C22H32N4O2S/c1-3-28-22(27)19-16(2)18-20(26-13-9-4-5-10-14-26)23-17(24-21(18)29-19)15-25-11-7-6-8-12-25/h3-15H2,1-2H3/p+1