2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine

C23H19ClFN3O2S — CID 88584050

About 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine

2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine (PubChem CID 88584050) has the molecular formula C23H19ClFN3O2S and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine
• PubChem CID: 88584050
• Molecular Formula: C23H19ClFN3O2S
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.09
• IUPAC Name: 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine
• SMILES: CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(N=O)cc4F)c3s2)cc1
• InChI: InChI=1S/C23H19ClFN3O2S/c1-28(11-9-24)14-15-2-4-16(5-3-15)22-13-19-23(31-22)21(8-10-26-19)30-20-7-6-17(27-29)12-18(20)25/h2-8,10,12-13H,9,11,14H2,1H3
• InChIKey: QLTPLDXTEYZKKB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine?

The IUPAC name of 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine (CID 88584050) is 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine.

What is the SMILES notation for 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine?

The canonical SMILES for 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine is CN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(N=O)cc4F)c3s2)cc1.

What is the InChIKey of 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine?

The InChIKey is QLTPLDXTEYZKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S/c1-28(11-9-24)14-15-2-4-16(5-3-15)22-13-19-23(31-22)21(8-10-26-19)30-20-7-6-17(27-29)12-18(20)25/h2-8,10,12-13H,9,11,14H2,1H3.

What are the key properties of 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine?

2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine has a molecular weight of 455.94 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 88584050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).