3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile

C20H9F3N2O2S2 — CID 59159454

IUPAC3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2cccc(F)c2)c1
InChIInChI=1S/C20H9F3N2O2S2/c21-13-3-1-2-12(8-13)18-16-4-5-17(23)25-19(16)28-20(18)29(26,27)15-7-11(10-24)6-14(22)9-15/h1-9H
InChIKeyLMECDTIETKAGHQ-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.09
Rot. Bonds3

About 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile

3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (PubChem CID 59159454) has the molecular formula C20H9F3N2O2S2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
PubChem CID59159454
Molecular FormulaC20H9F3N2O2S2
Molecular Weight430.43 g/mol
Exact Mass430.01
IUPAC Name3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2cccc(F)c2)c1
InChIInChI=1S/C20H9F3N2O2S2/c21-13-3-1-2-12(8-13)18-16-4-5-17(23)25-19(16)28-20(18)29(26,27)15-7-11(10-24)6-14(22)9-15/h1-9H
InChIKeyLMECDTIETKAGHQ-UHFFFAOYSA-N
XLogP5.09
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The IUPAC name of 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (CID 59159454) is 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is N#Cc1cc(F)cc(S(=O)(=O)c2sc3nc(F)ccc3c2-c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The InChIKey is LMECDTIETKAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F3N2O2S2/c21-13-3-1-2-12(8-13)18-16-4-5-17(23)25-19(16)28-20(18)29(26,27)15-7-11(10-24)6-14(22)9-15/h1-9H.
What are the key properties of 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile has a molecular weight of 430.43 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[6-fluoro-3-(3-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is sourced from PubChem (CID 59159454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).