2-[4-(2-cyclohexylsulfanylpropanoylamino)phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[4-(2-cyclohexylsulfanylpropanoylamino)phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[4-(2-cyclohexylsulfanylpropanoylamino)phenyl]quinoline-4-carboxylic acid CAS Name: 2-[4-[[2-(cyclohexylthio)-1-oxopropyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[4-(2-cyclohexylsulfanylpropanoylamino)phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[4-[2-(cyclohexylthio)propanoylamino]phenyl]cinchoninic acid Formula: C25H26N2O3S MolecularWeight: 434.55054

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4CCCCC4

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O)SC4CCCCC4

InChI

InChI=1S/C25H26N2O3S/c1-16(31-19-7-3-2-4-8-19)24(28)26-18-13-11-17(12-14-18)23-15-21(25(29)30)20-9-5-6-10-22(20)27-23/h5-6,9-16,19H,2-4,7-8H2,1H3,(H,26,28)(H,29,30)