3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile

C20H9ClF2N2O2S — CID 67297405

IUPAC3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile
SMILESN#Cc1cccc(C2(F)C(=O)Nc3sc(Cl)c(-c4cccc(F)c4)c3C2=O)c1
InChIInChI=1S/C20H9ClF2N2O2S/c21-17-14(11-4-2-6-13(22)8-11)15-16(26)20(23,19(27)25-18(15)28-17)12-5-1-3-10(7-12)9-24/h1-8H,(H,25,27)
InChIKeyUBHNBVROFKIFGV-UHFFFAOYSA-N
MW414.82 g/mol
LogP5.08
Rot. Bonds2

About 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile

3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile (PubChem CID 67297405) has the molecular formula C20H9ClF2N2O2S and a molecular weight of 414.82 g/mol. Its IUPAC name is 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile
PubChem CID67297405
Molecular FormulaC20H9ClF2N2O2S
Molecular Weight414.82 g/mol
Exact Mass414.00
IUPAC Name3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile
SMILESN#Cc1cccc(C2(F)C(=O)Nc3sc(Cl)c(-c4cccc(F)c4)c3C2=O)c1
InChIInChI=1S/C20H9ClF2N2O2S/c21-17-14(11-4-2-6-13(22)8-11)15-16(26)20(23,19(27)25-18(15)28-17)12-5-1-3-10(7-12)9-24/h1-8H,(H,25,27)
InChIKeyUBHNBVROFKIFGV-UHFFFAOYSA-N
XLogP5.08
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-fluoro-3-(3-fluorophenyl)-5-pyridin-3-yl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297608
2-chloro-5-(3-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 67297633
2-chloro-3-(3-fluorophenyl)-5-(4-methoxyphenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53304006
2-chloro-5-(4-fluorophenyl)-5-methyl-3-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53304106
2-chloro-3-(4-fluorophenyl)-5-methyl-5-(3-methylsulfonylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303327
ethane;3-fluorobenzonitrile
CID 143604554
2-chloro-3,5-bis(2-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione;2-chloro-3-(2-fluorophenyl)-5-(3-fluorophenyl)-5-methyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 87345010
3-fluorobenzonitrile;hydrochloride
CID 140590350
3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-fluoro-5-(3-fluorophenyl)benzonitrile
CID 46312350
2-chloro-3-(2-fluorophenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
CID 53303064
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile?
The IUPAC name of 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile (CID 67297405) is 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile?
The canonical SMILES for 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile is N#Cc1cccc(C2(F)C(=O)Nc3sc(Cl)c(-c4cccc(F)c4)c3C2=O)c1.
What is the InChIKey of 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile?
The InChIKey is UBHNBVROFKIFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9ClF2N2O2S/c21-17-14(11-4-2-6-13(22)8-11)15-16(26)20(23,19(27)25-18(15)28-17)12-5-1-3-10(7-12)9-24/h1-8H,(H,25,27).
What are the key properties of 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile?
3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile has a molecular weight of 414.82 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-fluoro-3-(3-fluorophenyl)-4,6-dioxo-7H-thieno[2,3-b]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 67297405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).