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

C21H15ClFNO3S — CID 53302713

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

2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 53302713) has the molecular formula C21H15ClFNO3S and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

• Compound Name: 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
• PubChem CID: 53302713
• Molecular Formula: C21H15ClFNO3S
• Molecular Weight: 415.87 g/mol
• Exact Mass: 415.04
• IUPAC Name: 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione
• SMILES: COc1cc(F)ccc1-c1c(Cl)sc2c1C(=O)C(C)(c1ccccc1)C(=O)N2
• InChI: InChI=1S/C21H15ClFNO3S/c1-21(11-6-4-3-5-7-11)17(25)16-15(18(22)28-19(16)24-20(21)26)13-9-8-12(23)10-14(13)27-2/h3-10H,1-2H3,(H,24,26)
• InChIKey: YRFXHTOIXLGMFS-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.87
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

The IUPAC name of 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione (CID 53302713) is 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione.

What is the SMILES notation for 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

The canonical SMILES for 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is COc1cc(F)ccc1-c1c(Cl)sc2c1C(=O)C(C)(c1ccccc1)C(=O)N2.

What is the InChIKey of 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

The InChIKey is YRFXHTOIXLGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO3S/c1-21(11-6-4-3-5-7-11)17(25)16-15(18(22)28-19(16)24-20(21)26)13-9-8-12(23)10-14(13)27-2/h3-10H,1-2H3,(H,24,26).

What are the key properties of 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione?

2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 415.87 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-(4-fluoro-2-methoxyphenyl)-5-methyl-5-phenyl-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 53302713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).