2-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]ethyl 2-(4-methylphenyl)quinoline-4-carboxylate

Systemtic Name: 2-[(3-chloranyl-1-benzothiophen-2-yl)carbonylamino]ethyl 2-(4-methylphenyl)quinoline-4-carboxylate Openeye Name: 2-[(3-chlorobenzothiophene-2-carbonyl)amino]ethyl 2-(p-tolyl)quinoline-4-carboxylate CAS Name: 2-(4-methylphenyl)-4-quinolinecarboxylic acid 2-[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]ethyl ester IUPAC Name: 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]ethyl 2-(4-methylphenyl)quinoline-4-carboxylate Traditional Name: 2-(p-tolyl)cinchoninic acid 2-[(3-chlorobenzothiophene-2-carbonyl)amino]ethyl ester Formula: C28H21ClN2O3S MolecularWeight: 500.99594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCCNC(=O)C4=C(C5=CC=CC=C5S4)Cl

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)OCCNC(=O)C4=C(C5=CC=CC=C5S4)Cl

InChI

InChI=1S/C28H21ClN2O3S/c1-17-10-12-18(13-11-17)23-16-21(19-6-2-4-8-22(19)31-23)28(33)34-15-14-30-27(32)26-25(29)20-7-3-5-9-24(20)35-26/h2-13,16H,14-15H2,1H3,(H,30,32)