7-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 7-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-[4-[[4-[butoxy(oxo)methyl]anilino]-sulfanylidenemethyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-[4-[(4-butoxycarbonylphenyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid Traditional Name: 7-[4-[(4-butoxycarbonylphenyl)thiocarbamoyl]piperazino]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid Formula: C28H31FN4O5S MolecularWeight: 554.632943

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)CC)F

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=S)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)CC)F

InChI

InChI=1S/C28H31FN4O5S/c1-3-5-14-38-27(37)18-6-8-19(9-7-18)30-28(39)33-12-10-32(11-13-33)24-16-23-20(15-22(24)29)25(34)21(26(35)36)17-31(23)4-2/h6-9,15-17H,3-5,10-14H2,1-2H3,(H,30,39)(H,35,36)