1-ethyl-6-fluoranyl-4-oxidanylidene-7-[4-(thiophen-2-ylcarbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid

Systemtic Name: 1-ethyl-6-fluoranyl-4-oxidanylidene-7-[4-(thiophen-2-ylcarbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid Openeye Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(thiophene-2-carbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid CAS Name: 1-ethyl-6-fluoro-4-oxo-7-[4-[[[oxo(thiophen-2-yl)methyl]amino]-sulfanylidenemethyl]-1-piperazinyl]-3-quinolinecarboxylic acid IUPAC Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(thiophene-2-carbonylcarbamothioyl)piperazin-1-yl]quinoline-3-carboxylic acid Traditional Name: 1-ethyl-6-fluoro-4-keto-7-[4-(2-thenoylthiocarbamoyl)piperazino]quinoline-3-carboxylic acid Formula: C22H21FN4O4S2 MolecularWeight: 488.554943

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C4=CC=CS4)F)C(=O)O

Isomeric SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C(=S)NC(=O)C4=CC=CS4)F)C(=O)O

InChI

InChI=1S/C22H21FN4O4S2/c1-2-25-12-14(21(30)31)19(28)13-10-15(23)17(11-16(13)25)26-5-7-27(8-6-26)22(32)24-20(29)18-4-3-9-33-18/h3-4,9-12H,2,5-8H2,1H3,(H,30,31)(H,24,29,32)