3-[[4-[2,3-bis(oxidanyl)propyl]-3-oxidanylidene-piperazin-1-yl]methyl]-2-thiophen-2-yl-quinoline-4-carboxylic acid

Systemtic Name: 3-[[4-[2,3-bis(oxidanyl)propyl]-3-oxidanylidene-piperazin-1-yl]methyl]-2-thiophen-2-yl-quinoline-4-carboxylic acid Openeye Name: 3-[[4-(2,3-dihydroxypropyl)-3-oxo-piperazin-1-yl]methyl]-2-(2-thienyl)quinoline-4-carboxylic acid CAS Name: 3-[[4-(2,3-dihydroxypropyl)-3-oxo-1-piperazinyl]methyl]-2-thiophen-2-yl-4-quinolinecarboxylic acid IUPAC Name: 3-[[4-(2,3-dihydroxypropyl)-3-oxopiperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxylic acid Traditional Name: 3-[(4-glyceryl-3-keto-piperazino)methyl]-2-(2-thienyl)cinchoninic acid Formula: C22H23N3O5S MolecularWeight: 441.50012

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(=O)CN1CC2=C(C3=CC=CC=C3N=C2C4=CC=CS4)C(=O)O)CC(CO)O

Isomeric SMILES

C1CN(C(=O)CN1CC2=C(C3=CC=CC=C3N=C2C4=CC=CS4)C(=O)O)CC(CO)O

InChI

InChI=1S/C22H23N3O5S/c26-13-14(27)10-25-8-7-24(12-19(25)28)11-16-20(22(29)30)15-4-1-2-5-17(15)23-21(16)18-6-3-9-31-18/h1-6,9,14,26-27H,7-8,10-13H2,(H,29,30)