5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile

C18H9F3N2O2S — CID 144870066

IUPAC5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
SMILESC=CC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)SC1(F)F
InChIInChI=1S/C18H9F3N2O2S/c1-2-17(24)16-13(9-23)14(3-4-15(16)26-18(17,20)21)25-12-6-10(8-22)5-11(19)7-12/h2-7,24H,1H2
InChIKeyBYLIWRZEJCLFNG-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.43
Rot. Bonds3

About 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile

5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile (PubChem CID 144870066) has the molecular formula C18H9F3N2O2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
PubChem CID144870066
Molecular FormulaC18H9F3N2O2S
Molecular Weight374.34 g/mol
Exact Mass374.03
IUPAC Name5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
SMILESC=CC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)SC1(F)F
InChIInChI=1S/C18H9F3N2O2S/c1-2-17(24)16-13(9-23)14(3-4-15(16)26-18(17,20)21)25-12-6-10(8-22)5-11(19)7-12/h2-7,24H,1H2
InChIKeyBYLIWRZEJCLFNG-UHFFFAOYSA-N
XLogP4.43
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
CID 145060299
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
5-(3-cyano-5-methylphenoxy)-1,1,2,2-tetrafluoro-3,3-dihydroxyindene-4-carbonitrile
CID 162518173
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
CID 138638031
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 150657725
3-fluoro-5-[(2,2,3,3,5,5-hexafluoro-4-hydroxy-8-tricyclo[5.3.1.04,11]undeca-1(11),7,9-trienyl)oxy]benzonitrile
CID 166703968
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile?
The IUPAC name of 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile (CID 144870066) is 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile is C=CC1(O)c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C#N)SC1(F)F.
What is the InChIKey of 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile?
The InChIKey is BYLIWRZEJCLFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N2O2S/c1-2-17(24)16-13(9-23)14(3-4-15(16)26-18(17,20)21)25-12-6-10(8-22)5-11(19)7-12/h2-7,24H,1H2.
What are the key properties of 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile?
5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile has a molecular weight of 374.34 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 144870066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).