1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one

C28H32FN3O2S — CID 58207712

About 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one

1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (PubChem CID 58207712) has the molecular formula C28H32FN3O2S and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
• PubChem CID: 58207712
• Molecular Formula: C28H32FN3O2S
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.22
• IUPAC Name: 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one
• SMILES: CCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C
• InChI: InChI=1S/C28H32FN3O2S/c1-5-6-7-8-20-17-31-28(32(20)4)26-16-23-27(35-26)25(11-12-30-23)34-24-10-9-19(15-22(24)29)14-21(33)13-18(2)3/h9-12,15-18H,5-8,13-14H2,1-4H3
• InChIKey: HYONTLCFYZUDLE-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

The IUPAC name of 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one (CID 58207712) is 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one.

What is the SMILES notation for 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

The canonical SMILES for 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is CCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C.

What is the InChIKey of 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

The InChIKey is HYONTLCFYZUDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2S/c1-5-6-7-8-20-17-31-28(32(20)4)26-16-23-27(35-26)25(11-12-30-23)34-24-10-9-19(15-22(24)29)14-21(33)13-18(2)3/h9-12,15-18H,5-8,13-14H2,1-4H3.

What are the key properties of 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one?

1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one has a molecular weight of 493.65 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-(1-methyl-5-pentylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-4-methylpentan-2-one is sourced from PubChem (CID 58207712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).