5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione

C20H11F4NO2S — CID 71269748

IUPAC5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2scc(-c3ccc(C(F)(F)F)cc3)c2C(=O)C1(F)c1ccccc1
InChIInChI=1S/C20H11F4NO2S/c21-19(12-4-2-1-3-5-12)16(26)15-14(10-28-17(15)25-18(19)27)11-6-8-13(9-7-11)20(22,23)24/h1-10H,(H,25,27)
InChIKeyWFAUZAXMMVKBSN-UHFFFAOYSA-N
MW405.37 g/mol
LogP5.43
Rot. Bonds2

About 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione

5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 71269748) has the molecular formula C20H11F4NO2S and a molecular weight of 405.37 g/mol. Its IUPAC name is 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID71269748
Molecular FormulaC20H11F4NO2S
Molecular Weight405.37 g/mol
Exact Mass405.04
IUPAC Name5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESO=C1Nc2scc(-c3ccc(C(F)(F)F)cc3)c2C(=O)C1(F)c1ccccc1
InChIInChI=1S/C20H11F4NO2S/c21-19(12-4-2-1-3-5-12)16(26)15-14(10-28-17(15)25-18(19)27)11-6-8-13(9-7-11)20(22,23)24/h1-10H,(H,25,27)
InChIKeyWFAUZAXMMVKBSN-UHFFFAOYSA-N
XLogP5.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione (CID 71269748) is 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione is O=C1Nc2scc(-c3ccc(C(F)(F)F)cc3)c2C(=O)C1(F)c1ccccc1.
What is the InChIKey of 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is WFAUZAXMMVKBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4NO2S/c21-19(12-4-2-1-3-5-12)16(26)15-14(10-28-17(15)25-18(19)27)11-6-8-13(9-7-11)20(22,23)24/h1-10H,(H,25,27).
What are the key properties of 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione?
5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 405.37 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-phenyl-3-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 71269748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).