2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone

C30H27F2N3O3S — CID 58207752

About 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone

2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone (PubChem CID 58207752) has the molecular formula C30H27F2N3O3S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone
• PubChem CID: 58207752
• Molecular Formula: C30H27F2N3O3S
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone
• SMILES: COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)c5ccccc5F)cc4F)c3s2)n1C
• InChI: InChI=1S/C30H27F2N3O3S/c1-35-20(7-5-6-14-37-2)18-34-30(35)28-17-24-29(39-28)27(12-13-33-24)38-26-11-10-19(15-23(26)32)16-25(36)21-8-3-4-9-22(21)31/h3-4,8-13,15,17-18H,5-7,14,16H2,1-2H3
• InChIKey: DQNYYKYWOVXDLJ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone?

The IUPAC name of 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone (CID 58207752) is 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone.

What is the SMILES notation for 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone?

The canonical SMILES for 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone is COCCCCc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)c5ccccc5F)cc4F)c3s2)n1C.

What is the InChIKey of 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone?

The InChIKey is DQNYYKYWOVXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O3S/c1-35-20(7-5-6-14-37-2)18-34-30(35)28-17-24-29(39-28)27(12-13-33-24)38-26-11-10-19(15-23(26)32)16-25(36)21-8-3-4-9-22(21)31/h3-4,8-13,15,17-18H,5-7,14,16H2,1-2H3.

What are the key properties of 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone?

2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 547.63 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-[5-(4-methoxybutyl)-1-methylimidazol-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 58207752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).