3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile

C20H10ClFN2O2S2 — CID 24899318

IUPAC3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H10ClFN2O2S2/c21-14-5-3-13(4-6-14)18-17-2-1-7-24-19(17)27-20(18)28(25,26)16-9-12(11-23)8-15(22)10-16/h1-10H
InChIKeyUYVOZUXHKOMLBE-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.46
Rot. Bonds3

About 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile

3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile (PubChem CID 24899318) has the molecular formula C20H10ClFN2O2S2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile
PubChem CID24899318
Molecular FormulaC20H10ClFN2O2S2
Molecular Weight428.90 g/mol
Exact Mass427.99
IUPAC Name3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H10ClFN2O2S2/c21-14-5-3-13(4-6-14)18-17-2-1-7-24-19(17)27-20(18)28(25,26)16-9-12(11-23)8-15(22)10-16/h1-10H
InChIKeyUYVOZUXHKOMLBE-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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile?
The IUPAC name of 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile (CID 24899318) is 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile is N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile?
The InChIKey is UYVOZUXHKOMLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClFN2O2S2/c21-14-5-3-13(4-6-14)18-17-2-1-7-24-19(17)27-20(18)28(25,26)16-9-12(11-23)8-15(22)10-16/h1-10H.
What are the key properties of 3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile?
3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile 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-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]sulfonyl-5-fluorobenzonitrile is sourced from PubChem (CID 24899318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).