6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde

C25H19FN2O3S — CID 58207665

About 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde

6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde (PubChem CID 58207665) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
• PubChem CID: 58207665
• Molecular Formula: C25H19FN2O3S
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.11
• IUPAC Name: 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
• SMILES: O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C25H19FN2O3S/c26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20/h3-8,11-15H,1-2,9-10H2
• InChIKey: UKYLXFMQVRRGQK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 69.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?

The IUPAC name of 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde (CID 58207665) is 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde.

What is the SMILES notation for 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?

The canonical SMILES for 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde is O=Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?

The InChIKey is UKYLXFMQVRRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c26-19-11-16(10-18(30)9-15-1-2-15)4-6-22(19)31-23-7-8-27-21-12-24(32-25(21)23)20-5-3-17(14-29)13-28-20/h3-8,11-15H,1-2,9-10H2.

What are the key properties of 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde?

6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde has a molecular weight of 446.50 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 58207665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).