2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine

C22H16FN3O5S — CID 25212243

About 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine

2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine (PubChem CID 25212243) has the molecular formula C22H16FN3O5S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine.

Molecular Properties

• Compound Name: 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
• PubChem CID: 25212243
• Molecular Formula: C22H16FN3O5S
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.08
• IUPAC Name: 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
• SMILES: O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(C5OCCCO5)cn4)sc23)c(F)c1
• InChI: InChI=1S/C22H16FN3O5S/c23-15-10-14(26(27)28)3-5-18(15)31-19-6-7-24-17-11-20(32-21(17)19)16-4-2-13(12-25-16)22-29-8-1-9-30-22/h2-7,10-12,22H,1,8-9H2
• InChIKey: QTTDOCZRNDCONI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 96.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	5.63
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-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

The IUPAC name of 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine (CID 25212243) is 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine.

What is the SMILES notation for 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

The canonical SMILES for 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine is O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(C5OCCCO5)cn4)sc23)c(F)c1.

What is the InChIKey of 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

The InChIKey is QTTDOCZRNDCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5S/c23-15-10-14(26(27)28)3-5-18(15)31-19-6-7-24-17-11-20(32-21(17)19)16-4-2-13(12-25-16)22-29-8-1-9-30-22/h2-7,10-12,22H,1,8-9H2.

What are the key properties of 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine has a molecular weight of 453.45 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine is sourced from PubChem (CID 25212243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).