4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline

C22H23FN4O3S — CID 67441620

About 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline

4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline (PubChem CID 67441620) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline.

Molecular Properties

• Compound Name: 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline
• PubChem CID: 67441620
• Molecular Formula: C22H23FN4O3S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.15
• IUPAC Name: 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline
• SMILES: CCOC(Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1)OCC
• InChI: InChI=1S/C22H23FN4O3S/c1-3-28-21(29-4-2)12-27-11-17(26-13-27)20-10-16-22(31-20)19(7-8-25-16)30-18-6-5-14(24)9-15(18)23/h5-11,13,21H,3-4,12,24H2,1-2H3
• InChIKey: TWVOVNWTVNUWHI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?

The IUPAC name of 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline (CID 67441620) is 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline.

What is the SMILES notation for 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?

The canonical SMILES for 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline is CCOC(Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1)OCC.

What is the InChIKey of 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?

The InChIKey is TWVOVNWTVNUWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-3-28-21(29-4-2)12-27-11-17(26-13-27)20-10-16-22(31-20)19(7-8-25-16)30-18-6-5-14(24)9-15(18)23/h5-11,13,21H,3-4,12,24H2,1-2H3.

What are the key properties of 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline?

4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline has a molecular weight of 442.52 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-(2,2-diethoxyethyl)imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroaniline is sourced from PubChem (CID 67441620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).