1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone

C14H13BrN2O2S — CID 122249966

IUPAC1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C14H13BrN2O2S/c15-12-4-1-5-16-14(12)19-10-8-17(9-10)13(18)7-11-3-2-6-20-11/h1-6,10H,7-9H2
InChIKeyQBIJEIRETBNYAT-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.74
Rot. Bonds4

About 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 122249966) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID122249966
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C14H13BrN2O2S/c15-12-4-1-5-16-14(12)19-10-8-17(9-10)13(18)7-11-3-2-6-20-11/h1-6,10H,7-9H2
InChIKeyQBIJEIRETBNYAT-UHFFFAOYSA-N
XLogP2.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-pyridin-2-yloxyazetidin-1-yl)-2-thiophen-2-ylethanone
CID 122247181
4-[(3-bromo-2-pyridinyl)oxy]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 71799517
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-cyclopentylsulfanylethanone
CID 122249796
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-cyclopropylmethanone
CID 122249860
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-4-phenylbutan-1-one
CID 122249968
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-thiophen-2-ylethanone
CID 77090716
2-thiophen-2-yl-1-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 122251883
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(9H-xanthen-9-yl)methanone
CID 122249984
[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 122250028
1-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129418139
1-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-thiophen-2-ylethanone
CID 56866059
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone (CID 122249966) is 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CC(Oc2ncccc2Br)C1.
What is the InChIKey of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is QBIJEIRETBNYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-12-4-1-5-16-14(12)19-10-8-17(9-10)13(18)7-11-3-2-6-20-11/h1-6,10H,7-9H2.
What are the key properties of 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 353.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 122249966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).