[2-[2-cyanoethyl-(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl] 3-chloranyl-6-fluoranyl-1-benzothiophene-2-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl] 3-chloranyl-6-fluoranyl-1-benzothiophene-2-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-4-ethoxy-anilino]-2-oxo-ethyl] 3-chloro-6-fluoro-benzothiophene-2-carboxylate CAS Name: 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate Traditional Name: 3-chloro-6-fluoro-benzothiophene-2-carboxylic acid [2-[N-(2-cyanoethyl)-4-ethoxy-anilino]-2-keto-ethyl] ester Formula: C22H18ClFN2O4S MolecularWeight: 460.905723

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl

Isomeric SMILES

CCOC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=C(C3=C(S2)C=C(C=C3)F)Cl

InChI

InChI=1S/C22H18ClFN2O4S/c1-2-29-16-7-5-15(6-8-16)26(11-3-10-25)19(27)13-30-22(28)21-20(23)17-9-4-14(24)12-18(17)31-21/h4-9,12H,2-3,11,13H2,1H3