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

Systemtic Name: methyl 2-[[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylate Openeye Name: methyl 2-[[4-(4-acetylphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate CAS Name: 2-[[4-(4-acetylphenyl)-1-piperazin-1-iumyl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(4-acetylphenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-[[4-(4-acetylphenyl)piperazin-1-ium-1-yl]methyl]-4-keto-5-methyl-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid methyl ester Formula: C22H25N4O4S+ MolecularWeight: 441.5233

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)C(=O)C)C(=O)OC

Isomeric SMILES

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)C(=O)C)C(=O)OC

InChI

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