Thalidomide

C₁₃H₁₀N₂O₄ — CID 5426

About Thalidomide

Thalidomide (PubChem CID 5426) has the molecular formula C₁₃H₁₀N₂O₄ and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: Thalidomide
• PubChem CID: 5426
• Molecular Formula: C₁₃H₁₀N₂O₄
• Molecular Weight: 258.23 g/mol
• Exact Mass: 258.06
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
• InChI: InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
• InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
• XLogP: 0.09
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.23
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Thalidomide?

The IUPAC name of Thalidomide (CID 5426) is 2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for Thalidomide?

The canonical SMILES for Thalidomide is O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1.

What is the InChIKey of Thalidomide?

The InChIKey is UEJJHQNACJXSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17).

What are the key properties of Thalidomide?

Thalidomide has a molecular weight of 258.23 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Thalidomide is sourced from PubChem (CID 5426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5426 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2616 — approved-drug record (CC BY-SA 4.0)

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