2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine

C20H20FN5O3S — CID 71228245

About 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine

2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine (PubChem CID 71228245) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine
• PubChem CID: 71228245
• Molecular Formula: C20H20FN5O3S
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.13
• IUPAC Name: 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine
• SMILES: CN(C)CCN1C=NC(c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)C1
• InChI: InChI=1S/C20H20FN5O3S/c1-24(2)7-8-25-11-16(23-12-25)19-10-15-20(30-19)18(5-6-22-15)29-17-4-3-13(26(27)28)9-14(17)21/h3-6,9-10,12,16H,7-8,11H2,1-2H3
• InChIKey: KJIWUBHGIMBLHI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 84.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine (CID 71228245) is 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine is CN(C)CCN1C=NC(c2cc3nccc(Oc4ccc([N+](=O)[O-])cc4F)c3s2)C1.

What is the InChIKey of 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine?

The InChIKey is KJIWUBHGIMBLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-24(2)7-8-25-11-16(23-12-25)19-10-15-20(30-19)18(5-6-22-15)29-17-4-3-13(26(27)28)9-14(17)21/h3-6,9-10,12,16H,7-8,11H2,1-2H3.

What are the key properties of 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine?

2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 429.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-4,5-dihydroimidazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 71228245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).