2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylic acid

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carboxylic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxo-pyrido[2,3-d]pyrimidine-6-carboxylic acid CAS Name: 2-[4-[(1,3-benzodioxol-5-ylamino)-sulfanylidenemethyl]-1-piperazinyl]-8-ethyl-5-oxo-6-pyrido[2,3-d]pyrimidinecarboxylic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylcarbamothioyl)piperazin-1-yl]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid Traditional Name: 2-[4-(1,3-benzodioxol-5-ylthiocarbamoyl)piperazino]-8-ethyl-5-keto-pyrido[2,3-d]pyrimidine-6-carboxylic acid Formula: C22H22N6O5S MolecularWeight: 482.51228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC5=C(C=C4)OCO5)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC5=C(C=C4)OCO5)C(=O)O

InChI

InChI=1S/C22H22N6O5S/c1-2-26-11-15(20(30)31)18(29)14-10-23-21(25-19(14)26)27-5-7-28(8-6-27)22(34)24-13-3-4-16-17(9-13)33-12-32-16/h3-4,9-11H,2,5-8,12H2,1H3,(H,24,34)(H,30,31)