methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

C25H20FNO4S — CID 58172940

About methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 58172940) has the molecular formula C25H20FNO4S and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
• PubChem CID: 58172940
• Molecular Formula: C25H20FNO4S
• Molecular Weight: 449.50 g/mol
• Exact Mass: 449.11
• IUPAC Name: methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1
• InChI: InChI=1S/C25H20FNO4S/c1-15-3-8-20(26)17(11-15)13-18(28)12-16-4-6-19(7-5-16)31-22-9-10-27-21-14-23(25(29)30-2)32-24(21)22/h3-11,14H,12-13H2,1-2H3
• InChIKey: NPNDOKJUIGYBFS-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 65.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?

The IUPAC name of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 58172940) is methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1cc2nccc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)c2s1.

What is the InChIKey of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?

The InChIKey is NPNDOKJUIGYBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO4S/c1-15-3-8-20(26)17(11-15)13-18(28)12-16-4-6-19(7-5-16)31-22-9-10-27-21-14-23(25(29)30-2)32-24(21)22/h3-11,14H,12-13H2,1-2H3.

What are the key properties of methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?

methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 449.50 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 58172940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).