2-[4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]piperazin-1-ium-1-yl]-8-ethyl-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylate

Systemtic Name: 2-[4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]piperazin-1-ium-1-yl]-8-ethyl-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylate Openeye Name: 2-[4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]piperazin-1-ium-1-yl]-8-ethyl-5-oxo-pyrido[2,3-d]pyrimidine-6-carboxylate CAS Name: 2-[4-[[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-sulfanylidenemethyl]-1-piperazin-1-iumyl]-8-ethyl-5-oxo-6-pyrido[2,3-d]pyrimidinecarboxylate IUPAC Name: 2-[4-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamothioyl]piperazin-1-ium-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate Traditional Name: 2-[4-[(3-carbethoxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiocarbamoyl]piperazin-1-ium-1-yl]-8-ethyl-5-keto-pyrido[2,3-d]pyrimidine-6-carboxylate Formula: C27H32N6O5S2 MolecularWeight: 584.71018

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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=C(C5=C(S4)CCCCC5)C(=O)OCC)C(=O)[O-]

Isomeric SMILES

CCN1C=C(C(=O)C2=CN=C(N=C21)[NH+]3CCN(CC3)C(=S)NC4=C(C5=C(S4)CCCCC5)C(=O)OCC)C(=O)[O-]

InChI

InChI=1S/C27H32N6O5S2/c1-3-31-15-18(24(35)36)21(34)17-14-28-26(29-22(17)31)32-10-12-33(13-11-32)27(39)30-23-20(25(37)38-4-2)16-8-6-5-7-9-19(16)40-23/h14-15H,3-13H2,1-2H3,(H,30,39)(H,35,36)