2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine

C25H21Cl2FN2O5S — CID 66649121

About 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine

2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine (PubChem CID 66649121) has the molecular formula C25H21Cl2FN2O5S and a molecular weight of 551.42 g/mol. Its IUPAC name is 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine.

Molecular Properties

• Compound Name: 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
• PubChem CID: 66649121
• Molecular Formula: C25H21Cl2FN2O5S
• Molecular Weight: 551.42 g/mol
• Exact Mass: 550.05
• IUPAC Name: 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
• SMILES: O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(OCCCCl)c(OCCCCl)c4)sc23)c(F)c1
• InChI: InChI=1S/C25H21Cl2FN2O5S/c26-8-1-11-33-21-5-3-16(13-23(21)34-12-2-9-27)24-15-19-25(36-24)22(7-10-29-19)35-20-6-4-17(30(31)32)14-18(20)28/h3-7,10,13-15H,1-2,8-9,11-12H2
• InChIKey: JEVALAROQNAXPQ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 83.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.42
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

The IUPAC name of 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine (CID 66649121) is 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine.

What is the SMILES notation for 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

The canonical SMILES for 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine is O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(OCCCCl)c(OCCCCl)c4)sc23)c(F)c1.

What is the InChIKey of 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

The InChIKey is JEVALAROQNAXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O5S/c26-8-1-11-33-21-5-3-16(13-23(21)34-12-2-9-27)24-15-19-25(36-24)22(7-10-29-19)35-20-6-4-17(30(31)32)14-18(20)28/h3-7,10,13-15H,1-2,8-9,11-12H2.

What are the key properties of 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?

2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine has a molecular weight of 551.42 g/mol, XLogP of 7.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(3-chloropropoxy)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine is sourced from PubChem (CID 66649121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).