[cyano-(3-phenoxyphenyl)methyl] 2-(5-fluoranyl-2-benzothiophen-1-yl)-3-methyl-butanoate

Systemtic Name: [cyano-(3-phenoxyphenyl)methyl] 2-(5-fluoranyl-2-benzothiophen-1-yl)-3-methyl-butanoate Openeye Name: [cyano-(3-phenoxyphenyl)methyl] 2-(5-fluoro-2-benzothiophen-1-yl)-3-methyl-butanoate CAS Name: 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoic acid [cyano-(3-phenoxyphenyl)methyl] ester IUPAC Name: [cyano-(3-phenoxyphenyl)methyl] 2-(5-fluoro-2-benzothiophen-1-yl)-3-methylbutanoate Traditional Name: 2-(5-fluoroisobenzothiophen-1-yl)-3-methyl-butyric acid [cyano-(3-phenoxyphenyl)methyl] ester Formula: C27H22FNO3S MolecularWeight: 459.531883

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C1=C2C=CC(=CC2=CS1)F)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4

Isomeric SMILES

CC(C)C(C1=C2C=CC(=CC2=CS1)F)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4

InChI

InChI=1S/C27H22FNO3S/c1-17(2)25(26-23-12-11-20(28)13-19(23)16-33-26)27(30)32-24(15-29)18-7-6-10-22(14-18)31-21-8-4-3-5-9-21/h3-14,16-17,24-25H,1-2H3