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

C23H19ClFN3O2S — CID 88584050

IUPAC2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine
SMILESCN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(N=O)cc4F)c3s2)cc1
InChIInChI=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
InChIKeyQLTPLDXTEYZKKB-UHFFFAOYSA-N
MW455.94 g/mol
LogP6.96
Rot. Bonds8

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 Name2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine
PubChem CID88584050
Molecular FormulaC23H19ClFN3O2S
Molecular Weight455.94 g/mol
Exact Mass455.09
IUPAC Name2-chloro-N-[[4-[7-(2-fluoro-4-nitrosophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylethanamine
SMILESCN(CCCl)Cc1ccc(-c2cc3nccc(Oc4ccc(N=O)cc4F)c3s2)cc1
InChIInChI=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
InChIKeyQLTPLDXTEYZKKB-UHFFFAOYSA-N
XLogP6.96
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).