2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

C21H15ClFNO2S — CID 71269789

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

2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 71269789) has the molecular formula C21H15ClFNO2S and a molecular weight of 399.87 g/mol. Its IUPAC name is 2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

• Compound Name: 2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
• PubChem CID: 71269789
• Molecular Formula: C21H15ClFNO2S
• Molecular Weight: 399.87 g/mol
• Exact Mass: 399.05
• IUPAC Name: 2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
• SMILES: Cc1cccc(C2(C)C(=O)Nc3sc(Cl)c(-c4ccccc4F)c3C2=O)c1
• InChI: InChI=1S/C21H15ClFNO2S/c1-11-6-5-7-12(10-11)21(2)17(25)16-15(13-8-3-4-9-14(13)23)18(22)27-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26)
• InChIKey: ZCYGWSQWWWLVHF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.87
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?

The IUPAC name of 2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (CID 71269789) is 2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

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

The canonical SMILES for 2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is Cc1cccc(C2(C)C(=O)Nc3sc(Cl)c(-c4ccccc4F)c3C2=O)c1.

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

The InChIKey is ZCYGWSQWWWLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO2S/c1-11-6-5-7-12(10-11)21(2)17(25)16-15(13-8-3-4-9-14(13)23)18(22)27-19(16)24-20(21)26/h3-10H,1-2H3,(H,24,26).

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

2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 399.87 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-(2-fluorophenyl)-5-methyl-5-(3-methylphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 71269789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).