2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one

C26H24ClFN2O4S — CID 123568430

About 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one

2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one (PubChem CID 123568430) has the molecular formula C26H24ClFN2O4S and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one.

Molecular Properties

• Compound Name: 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one
• PubChem CID: 123568430
• Molecular Formula: C26H24ClFN2O4S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one
• SMILES: CCCCC(C)=O.O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(CCl)cc4)sc23)c(F)c1
• InChI: InChI=1S/C20H12ClFN2O3S.C6H12O/c21-11-12-1-3-13(4-2-12)19-10-16-20(28-19)18(7-8-23-16)27-17-6-5-14(24(25)26)9-15(17)22;1-3-4-5-6(2)7/h1-10H,11H2;3-5H2,1-2H3
• InChIKey: TXXQSRWVQJJISP-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 82.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one?

The IUPAC name of 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one (CID 123568430) is 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one.

What is the SMILES notation for 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one?

The canonical SMILES for 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one is CCCCC(C)=O.O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(CCl)cc4)sc23)c(F)c1.

What is the InChIKey of 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one?

The InChIKey is TXXQSRWVQJJISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O3S.C6H12O/c21-11-12-1-3-13(4-2-12)19-10-16-20(28-19)18(7-8-23-16)27-17-6-5-14(24(25)26)9-15(17)22;1-3-4-5-6(2)7/h1-10H,11H2;3-5H2,1-2H3.

What are the key properties of 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one?

2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one has a molecular weight of 515.01 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(chloromethyl)phenyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine;hexan-2-one is sourced from PubChem (CID 123568430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).