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

C20H12Cl2FNO3S — CID 53302502

IUPAC2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1c(F)ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c1O
InChIInChI=1S/C20H12Cl2FNO3S/c1-9-12(23)8-7-11(15(9)25)13-14-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(14)28-17(13)21/h2-8,25H,1H3,(H,24,27)
InChIKeyYUPJRCLWBJBSDJ-UHFFFAOYSA-N
MW436.29 g/mol
LogP5.49
Rot. Bonds2

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

2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302502) has the molecular formula C20H12Cl2FNO3S and a molecular weight of 436.29 g/mol. Its IUPAC name is 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID53302502
Molecular FormulaC20H12Cl2FNO3S
Molecular Weight436.29 g/mol
Exact Mass434.99
IUPAC Name2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCc1c(F)ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c1O
InChIInChI=1S/C20H12Cl2FNO3S/c1-9-12(23)8-7-11(15(9)25)13-14-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(14)28-17(13)21/h2-8,25H,1H3,(H,24,27)
InChIKeyYUPJRCLWBJBSDJ-UHFFFAOYSA-N
XLogP5.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.29
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302502) is 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is Cc1c(F)ccc(-c2c(Cl)sc3c2C(=O)C(Cl)(c2ccccc2)C(=O)N3)c1O.
What is the InChIKey of 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is YUPJRCLWBJBSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2FNO3S/c1-9-12(23)8-7-11(15(9)25)13-14-16(26)20(22,10-5-3-2-4-6-10)19(27)24-18(14)28-17(13)21/h2-8,25H,1H3,(H,24,27).
What are the key properties of 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?
2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 436.29 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(4-fluoro-2-hydroxy-3-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).