1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

C31H28FN3O4S — CID 159466410

About 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione

1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (PubChem CID 159466410) has the molecular formula C31H28FN3O4S and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• PubChem CID: 159466410
• Molecular Formula: C31H28FN3O4S
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• SMILES: COc1ccccc1CC(=O)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4cn(C(C)C)cn4)sc23)c(F)c1
• InChI: InChI=1S/C31H28FN3O4S/c1-19(2)35-17-26(34-18-35)30-16-25-31(40-30)29(10-11-33-25)39-28-9-8-20(13-24(28)32)12-22(36)15-23(37)14-21-6-4-5-7-27(21)38-3/h4-11,13,16-19H,12,14-15H2,1-3H3
• InChIKey: SWKLWSKQAWEMIL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 83.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The IUPAC name of 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (CID 159466410) is 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione.

What is the SMILES notation for 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The canonical SMILES for 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is COc1ccccc1CC(=O)CC(=O)Cc1ccc(Oc2ccnc3cc(-c4cn(C(C)C)cn4)sc23)c(F)c1.

What is the InChIKey of 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

The InChIKey is SWKLWSKQAWEMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4S/c1-19(2)35-17-26(34-18-35)30-16-25-31(40-30)29(10-11-33-25)39-28-9-8-20(13-24(28)32)12-22(36)15-23(37)14-21-6-4-5-7-27(21)38-3/h4-11,13,16-19H,12,14-15H2,1-3H3.

What are the key properties of 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione?

1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione has a molecular weight of 557.65 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-(1-propan-2-ylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 159466410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).