2-[3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylcarbonylamino)phenyl]quinoline-4-carboxylic acid

Systemtic Name: 2-[3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylcarbonylamino)phenyl]quinoline-4-carboxylic acid Openeye Name: 2-[3-(4,5,6,7-tetrahydrobenzothiophene-3-carbonylamino)phenyl]quinoline-4-carboxylic acid CAS Name: 2-[3-[[oxo(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]amino]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 2-[3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]quinoline-4-carboxylic acid Traditional Name: 2-[3-(4,5,6,7-tetrahydrobenzothiophene-3-carbonylamino)phenyl]cinchoninic acid Formula: C25H20N2O3S MolecularWeight: 428.5029

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C(=CS2)C(=O)NC3=CC=CC(=C3)C4=NC5=CC=CC=C5C(=C4)C(=O)O

Isomeric SMILES

C1CCC2=C(C1)C(=CS2)C(=O)NC3=CC=CC(=C3)C4=NC5=CC=CC=C5C(=C4)C(=O)O

InChI

InChI=1S/C25H20N2O3S/c28-24(20-14-31-23-11-4-2-9-18(20)23)26-16-7-5-6-15(12-16)22-13-19(25(29)30)17-8-1-3-10-21(17)27-22/h1,3,5-8,10,12-14H,2,4,9,11H2,(H,26,28)(H,29,30)