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

C32H30FN3O5S — CID 161085411

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

1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (PubChem CID 161085411) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is 1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-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-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• PubChem CID: 161085411
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: 1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione
• SMILES: CCCOCn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5OC)cc4F)c3s2)c1
• InChI: InChI=1S/C32H30FN3O5S/c1-3-12-40-20-36-18-27(35-19-36)31-17-26-32(42-31)30(10-11-34-26)41-29-9-8-21(14-25(29)33)13-23(37)16-24(38)15-22-6-4-5-7-28(22)39-2/h4-11,14,17-19H,3,12-13,15-16,20H2,1-2H3
• InChIKey: YODUYSCOLDQSGX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 92.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-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-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione (CID 161085411) is 1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-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-(propoxymethyl)imidazol-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-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is CCCOCn1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(=O)Cc5ccccc5OC)cc4F)c3s2)c1.

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

The InChIKey is YODUYSCOLDQSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-3-12-40-20-36-18-27(35-19-36)31-17-26-32(42-31)30(10-11-34-26)41-29-9-8-21(14-25(29)33)13-23(37)16-24(38)15-22-6-4-5-7-28(22)39-2/h4-11,14,17-19H,3,12-13,15-16,20H2,1-2H3.

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

1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione has a molecular weight of 587.67 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[2-[1-(propoxymethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-5-(2-methoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 161085411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).