3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile

C20H10ClFN2O2S2 — CID 24899321

IUPAC3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2sc3nc(Cl)ccc3c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H10ClFN2O2S2/c21-17-9-8-16-18(13-4-6-14(22)7-5-13)20(27-19(16)24-17)28(25,26)15-3-1-2-12(10-15)11-23/h1-10H
InChIKeyXJSJPJBCXFGUDO-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.46
Rot. Bonds3

About 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile

3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (PubChem CID 24899321) has the molecular formula C20H10ClFN2O2S2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
PubChem CID24899321
Molecular FormulaC20H10ClFN2O2S2
Molecular Weight428.90 g/mol
Exact Mass427.99
IUPAC Name3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)c2sc3nc(Cl)ccc3c2-c2ccc(F)cc2)c1
InChIInChI=1S/C20H10ClFN2O2S2/c21-17-9-8-16-18(13-4-6-14(22)7-5-13)20(27-19(16)24-17)28(25,26)15-3-1-2-12(10-15)11-23/h1-10H
InChIKeyXJSJPJBCXFGUDO-UHFFFAOYSA-N
XLogP5.46
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.46
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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Related Compounds

2-(4-Chloro-benzenesulfonyl)-3-(4-chloro-phenyl)-thieno[2,3-b]pyridine
CID 24898606
3-(4-Chlorophenyl)-2-(4-fluorophenyl)sulfonylthieno[2,3-b]pyridine
CID 24898607
3-(4-Chlorophenyl)-2-(4-methylphenyl)sulfonylthieno[2,3-b]pyridine
CID 24898608
4-[3-(4-Chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24898609
2-(Benzenesulfonyl)-3-(4-chlorophenyl)thieno[2,3-b]pyridine
CID 24898610
3-[3-(4-Chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24898611
3-(4-Chlorophenyl)-2-(3-chlorophenyl)sulfonylthieno[2,3-b]pyridine
CID 24898843
6-Chloro-2-(4-chloro-benzenesulfonyl)-3-(4-chloro-phenyl)-thieno[2,3-b]pyridine
CID 24899069
3-(4-Chlorophenyl)-2-(3-fluorophenyl)sulfonylthieno[2,3-b]pyridine
CID 24899070
3-[3-(3-Fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24899071
3-(4-Chlorophenyl)-2-(4-chlorophenyl)sulfonyl-6-fluorothieno[2,3-b]pyridine
CID 24899072
3-[3-(4-Methylphenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile
CID 24899315

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile (CID 24899321) is 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)c2sc3nc(Cl)ccc3c2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
The InChIKey is XJSJPJBCXFGUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClFN2O2S2/c21-17-9-8-16-18(13-4-6-14(22)7-5-13)20(27-19(16)24-17)28(25,26)15-3-1-2-12(10-15)11-23/h1-10H.
What are the key properties of 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile?
3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile has a molecular weight of 428.90 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(4-fluorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24899321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).