3-[[4-(2-hydroxyethyl)-3-oxidanylidene-piperazin-1-yl]methyl]-2-thiophen-2-yl-quinoline-4-carboxylic acid

Systemtic Name: 3-[[4-(2-hydroxyethyl)-3-oxidanylidene-piperazin-1-yl]methyl]-2-thiophen-2-yl-quinoline-4-carboxylic acid Openeye Name: 3-[[4-(2-hydroxyethyl)-3-oxo-piperazin-1-yl]methyl]-2-(2-thienyl)quinoline-4-carboxylic acid CAS Name: 3-[[4-(2-hydroxyethyl)-3-oxo-1-piperazinyl]methyl]-2-thiophen-2-yl-4-quinolinecarboxylic acid IUPAC Name: 3-[[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]methyl]-2-thiophen-2-ylquinoline-4-carboxylic acid Traditional Name: 3-[[4-(2-hydroxyethyl)-3-keto-piperazino]methyl]-2-(2-thienyl)cinchoninic acid Formula: C21H21N3O4S MolecularWeight: 411.47414

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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)CCO

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O4S/c25-10-9-24-8-7-23(13-18(24)26)12-15-19(21(27)28)14-4-1-2-5-16(14)22-20(15)17-6-3-11-29-17/h1-6,11,25H,7-10,12-13H2,(H,27,28)