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

Systemtic Name: ethyl 4-[(4-oxidanylidene-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(4-keto-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H23N4O3S+ MolecularWeight: 399.48662

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N4O3S/c1-2-27-20(26)24-10-8-23(9-11-24)13-17-21-18(25)15-12-16(28-19(15)22-17)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,21,22,25)/p+1