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

Systemtic Name: ethyl 4-[[6-methyl-5-(4-methylphenyl)-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[6-methyl-4-oxo-5-(p-tolyl)-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-keto-6-methyl-5-(p-tolyl)-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H27N4O3S+ MolecularWeight: 427.53978

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(C(=C(S3)C)C4=CC=C(C=C4)C)C(=O)N2

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(C(=C(S3)C)C4=CC=C(C=C4)C)C(=O)N2

InChI

InChI=1S/C22H26N4O3S/c1-4-29-22(28)26-11-9-25(10-12-26)13-17-23-20(27)19-18(15(3)30-21(19)24-17)16-7-5-14(2)6-8-16/h5-8H,4,9-13H2,1-3H3,(H,23,24,27)/p+1