8-ethyl-2-[4-[(2-iodanylphenyl)carbonylcarbamothioyl]piperazin-1-ium-1-yl]-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: 8-ethyl-2-[4-[(2-iodanylphenyl)carbonylcarbamothioyl]piperazin-1-ium-1-yl]-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylate Openeye Name: 8-ethyl-2-[4-[(2-iodobenzoyl)carbamothioyl]piperazin-1-ium-1-yl]-5-oxo-pyrido[2,3-d]pyrimidine-6-carboxylate CAS Name: 8-ethyl-2-[4-[[[(2-iodophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-1-piperazin-1-iumyl]-5-oxo-6-pyrido[2,3-d]pyrimidinecarboxylate IUPAC Name: 8-ethyl-2-[4-[(2-iodobenzoyl)carbamothioyl]piperazin-1-ium-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate Traditional Name: 8-ethyl-2-[4-[(2-iodobenzoyl)thiocarbamoyl]piperazin-1-ium-1-yl]-5-keto-pyrido[2,3-d]pyrimidine-6-carboxylate Formula: C22H21IN6O4S MolecularWeight: 592.40941

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CN=C(N=C21)[NH+]3CCN(CC3)C(=S)NC(=O)C4=CC=CC=C4I)C(=O)[O-]

Isomeric SMILES

CCN1C=C(C(=O)C2=CN=C(N=C21)[NH+]3CCN(CC3)C(=S)NC(=O)C4=CC=CC=C4I)C(=O)[O-]

InChI

InChI=1S/C22H21IN6O4S/c1-2-27-12-15(20(32)33)17(30)14-11-24-21(25-18(14)27)28-7-9-29(10-8-28)22(34)26-19(31)13-5-3-4-6-16(13)23/h3-6,11-12H,2,7-10H2,1H3,(H,32,33)(H,26,31,34)