2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile

C15H7ClFNOS2 — CID 80733373

IUPAC2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
SMILESN#CC(C(=O)c1cc2sccc2s1)c1c(F)cccc1Cl
InChIInChI=1S/C15H7ClFNOS2/c16-9-2-1-3-10(17)14(9)8(7-18)15(19)13-6-12-11(21-13)4-5-20-12/h1-6,8H
InChIKeyQHMVATWBSYJRGE-UHFFFAOYSA-N
MW335.81 g/mol
LogP5.25
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile

2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile (PubChem CID 80733373) has the molecular formula C15H7ClFNOS2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
PubChem CID80733373
Molecular FormulaC15H7ClFNOS2
Molecular Weight335.81 g/mol
Exact Mass334.96
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile
SMILESN#CC(C(=O)c1cc2sccc2s1)c1c(F)cccc1Cl
InChIInChI=1S/C15H7ClFNOS2/c16-9-2-1-3-10(17)14(9)8(7-18)15(19)13-6-12-11(21-13)4-5-20-12/h1-6,8H
InChIKeyQHMVATWBSYJRGE-UHFFFAOYSA-N
XLogP5.25
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.81
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile (CID 80733373) is 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile is N#CC(C(=O)c1cc2sccc2s1)c1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
The InChIKey is QHMVATWBSYJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClFNOS2/c16-9-2-1-3-10(17)14(9)8(7-18)15(19)13-6-12-11(21-13)4-5-20-12/h1-6,8H.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile?
2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile has a molecular weight of 335.81 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-oxo-3-thieno[3,2-b]thiophen-5-ylpropanenitrile is sourced from PubChem (CID 80733373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).