2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine

C13H8BrFN2O3S — CID 89281939

IUPAC2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccnc3c2SC(Br)C3)c(F)c1
InChIInChI=1S/C13H8BrFN2O3S/c14-12-6-9-13(21-12)11(3-4-16-9)20-10-2-1-7(17(18)19)5-8(10)15/h1-5,12H,6H2
InChIKeyYOQUYHOBMUWIPC-UHFFFAOYSA-N
MW371.19 g/mol
LogP4.29
Rot. Bonds3

About 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine

2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine (PubChem CID 89281939) has the molecular formula C13H8BrFN2O3S and a molecular weight of 371.19 g/mol. Its IUPAC name is 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine.

Molecular Properties

Compound Name2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine
PubChem CID89281939
Molecular FormulaC13H8BrFN2O3S
Molecular Weight371.19 g/mol
Exact Mass369.94
IUPAC Name2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccnc3c2SC(Br)C3)c(F)c1
InChIInChI=1S/C13H8BrFN2O3S/c14-12-6-9-13(21-12)11(3-4-16-9)20-10-2-1-7(17(18)19)5-8(10)15/h1-5,12H,6H2
InChIKeyYOQUYHOBMUWIPC-UHFFFAOYSA-N
XLogP4.29
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

7-(2-fluoro-4-nitrophenoxy)-2-methylsulfanyl-2,3-dihydrothieno[3,2-b]pyridine
CID 89033138
2-bromo-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
CID 59424521
CID 89281854
CID 89281854
7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine-2-carboxylic acid
CID 59424536
ethane;7-(2-fluoro-4-nitrophenoxy)-2-methylsulfanylthieno[3,2-b]pyridine
CID 143171687
4-(2-fluoro-4-nitrophenoxy)-6,7-dimethylquinoline
CID 134392084
[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 59424552
2-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]ethanol
CID 69341594
4-(2-fluoro-4-nitrophenoxy)-3-iodopyridine
CID 59852937
7-(2-fluoro-4-nitrophenoxy)-2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridine
CID 174676619
7-(2-fluoro-4-nitrophenoxy)-N,N',N'-trimethylthieno[3,2-b]pyridine-2-carbohydrazide
CID 58790384
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine?
The IUPAC name of 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine (CID 89281939) is 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine.
What is the SMILES notation for 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine?
The canonical SMILES for 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine is O=[N+]([O-])c1ccc(Oc2ccnc3c2SC(Br)C3)c(F)c1.
What is the InChIKey of 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine?
The InChIKey is YOQUYHOBMUWIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O3S/c14-12-6-9-13(21-12)11(3-4-16-9)20-10-2-1-7(17(18)19)5-8(10)15/h1-5,12H,6H2.
What are the key properties of 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine?
2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine has a molecular weight of 371.19 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(2-fluoro-4-nitrophenoxy)-2,3-dihydrothieno[3,2-b]pyridine is sourced from PubChem (CID 89281939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).