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

C₁₅H₁₃ClN₂O₂S — CID 122247850

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 CID: 122247850
• Molecular Formula: C₁₅H₁₃ClN₂O₂S
• Molecular Weight: 320.80 g/mol
• Exact Mass: 320.04
• IUPAC Name: (E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1cccs1)N1CC(Oc2ncccc2Cl)C1
• InChI: 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+
• InChIKey: ZQNTZABSPBBAIN-AATRIKPKSA-N
• XLogP: 3.10
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.80
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 122247850 — identifiers, structure, computed properties (public domain)

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