2-[[3-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-5-oxidanyl-phenyl]methyl]butanoate

Systemtic Name: 2-[[3-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-5-oxidanyl-phenyl]methyl]butanoate Openeye Name: 2-[[3-[2-(5-cyanobenzothiophen-2-yl)ethyl]-5-hydroxy-phenyl]methyl]butanoate CAS Name: 2-[[3-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-5-hydroxyphenyl]methyl]butanoate IUPAC Name: 2-[[3-[2-(5-cyano-1-benzothiophen-2-yl)ethyl]-5-hydroxyphenyl]methyl]butanoate Traditional Name: 2-[3-[2-(5-cyanobenzothiophen-2-yl)ethyl]-5-hydroxy-benzyl]butyrate Formula: C22H20NO3S- MolecularWeight: 378.4641

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=CC(=CC(=C1)CCC2=CC3=C(S2)C=CC(=C3)C#N)O)C(=O)[O-]

Isomeric SMILES

CCC(CC1=CC(=CC(=C1)CCC2=CC3=C(S2)C=CC(=C3)C#N)O)C(=O)[O-]

InChI

InChI=1S/C22H21NO3S/c1-2-17(22(25)26)9-16-7-14(10-19(24)11-16)3-5-20-12-18-8-15(13-23)4-6-21(18)27-20/h4,6-8,10-12,17,24H,2-3,5,9H2,1H3,(H,25,26)/p-1