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

Systemtic Name: ethyl 4-[4-[(6-ethyl-4-oxidanylidene-thieno[2,3-d]pyrimidin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(6-ethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(6-ethyl-4-oxo-3-thieno[2,3-d]pyrimidinyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(6-ethyl-4-keto-thieno[2,3-d]pyrimidin-3-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C22H27N4O5S2+ MolecularWeight: 491.60358

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(S1)N=CN(C2=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)OCC

Isomeric SMILES

CCC1=CC2=C(S1)N=CN(C2=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C(=O)OCC

InChI

InChI=1S/C22H26N4O5S2/c1-3-17-13-19-20(32-17)23-14-25(21(19)27)15-24-9-11-26(12-10-24)33(29,30)18-7-5-16(6-8-18)22(28)31-4-2/h5-8,13-14H,3-4,9-12,15H2,1-2H3/p+1