(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C15H13ClN2O2S — CID 122247850

IUPAC(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC(Oc2ncccc2Cl)C1
InChIInChI=1S/C15H13ClN2O2S/c16-13-4-1-7-17-15(13)20-11-9-18(10-11)14(19)6-5-12-3-2-8-21-12/h1-8,11H,9-10H2/b6-5+
InChIKeyZQNTZABSPBBAIN-AATRIKPKSA-N
MW320.80 g/mol
LogP3.10
Rot. Bonds4

About (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 122247850) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID122247850
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CC(Oc2ncccc2Cl)C1
InChIInChI=1S/C15H13ClN2O2S/c16-13-4-1-7-17-15(13)20-11-9-18(10-11)14(19)6-5-12-3-2-8-21-12/h1-8,11H,9-10H2/b6-5+
InChIKeyZQNTZABSPBBAIN-AATRIKPKSA-N
XLogP3.10
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-2-pyridinyl)oxy]-N-thiophen-2-ylazetidine-1-carboxamide
CID 122248094
(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 121187306
[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-cyclohexylmethanone
CID 122247872
1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]pent-4-en-1-one
CID 122247847
1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-2-pyrazol-1-ylethanone
CID 122248067
N-(4-chlorophenyl)-3-[(3-chloro-2-pyridinyl)oxy]azetidine-1-carboxamide
CID 122248083
[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-(4-phenylphenyl)methanone
CID 122247943
2-(4-chlorophenoxy)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122247949
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136713
(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 71796284
1,3-benzothiazol-6-yl-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122247836
(E)-1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 122249803

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 122247850) is (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CC(Oc2ncccc2Cl)C1.
What is the InChIKey of (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ZQNTZABSPBBAIN-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-13-4-1-7-17-15(13)20-11-9-18(10-11)14(19)6-5-12-3-2-8-21-12/h1-8,11H,9-10H2/b6-5+.
What are the key properties of (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 320.80 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 122247850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).