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

C21H15F2NO3S — CID 53302395

IUPAC5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1ccc(-c2c(C)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1F
InChIInChI=1S/C21H15F2NO3S/c1-10-8-9-13(17(25)16(10)22)14-11(2)28-19-15(14)18(26)21(23,20(27)24-19)12-6-4-3-5-7-12/h3-9,25H,1-2H3,(H,24,27)
InChIKeyXSAXEMUINORELS-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.88
Rot. Bonds2

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

5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302395) has the molecular formula C21H15F2NO3S and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302395
Molecular FormulaC21H15F2NO3S
Molecular Weight399.42 g/mol
Exact Mass399.07
IUPAC Name5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1ccc(-c2c(C)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1F
InChIInChI=1S/C21H15F2NO3S/c1-10-8-9-13(17(25)16(10)22)14-11(2)28-19-15(14)18(26)21(23,20(27)24-19)12-6-4-3-5-7-12/h3-9,25H,1-2H3,(H,24,27)
InChIKeyXSAXEMUINORELS-UHFFFAOYSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302395) is 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is Cc1ccc(-c2c(C)sc3c2C(=O)C(F)(c2ccccc2)C(=O)N3)c(O)c1F.
What is the InChIKey of 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is XSAXEMUINORELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3S/c1-10-8-9-13(17(25)16(10)22)14-11(2)28-19-15(14)18(26)21(23,20(27)24-19)12-6-4-3-5-7-12/h3-9,25H,1-2H3,(H,24,27).
What are the key properties of 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 399.42 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(3-fluoro-2-hydroxy-4-methylphenyl)-2-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).