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

Systemtic Name: 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-8-ethyl-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylate Openeye Name: 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-8-ethyl-5-oxo-pyrido[2,3-d]pyrimidine-6-carboxylate CAS Name: 2-[4-[(4-chloroanilino)-sulfanylidenemethyl]-1-piperazin-1-iumyl]-8-ethyl-5-oxo-6-pyrido[2,3-d]pyrimidinecarboxylate IUPAC Name: 2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-[4-[(4-chlorophenyl)thiocarbamoyl]piperazin-1-ium-1-yl]-8-ethyl-5-keto-pyrido[2,3-d]pyrimidine-6-carboxylate Formula: C21H21ClN6O3S MolecularWeight: 472.94784

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CN=C(N=C21)[NH+]3CCN(CC3)C(=S)NC4=CC=C(C=C4)Cl)C(=O)[O-]

Isomeric SMILES

CCN1C=C(C(=O)C2=CN=C(N=C21)[NH+]3CCN(CC3)C(=S)NC4=CC=C(C=C4)Cl)C(=O)[O-]

InChI

InChI=1S/C21H21ClN6O3S/c1-2-26-12-16(19(30)31)17(29)15-11-23-20(25-18(15)26)27-7-9-28(10-8-27)21(32)24-14-5-3-13(22)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,24,32)(H,30,31)