Quetiapine

C₂₁H₂₅N₃O₂S — CID 5002

About Quetiapine

Quetiapine (PubChem CID 5002) has the molecular formula C₂₁H₂₅N₃O₂S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol.

Molecular Properties

• Compound Name: Quetiapine
• PubChem CID: 5002
• Molecular Formula: C₂₁H₂₅N₃O₂S
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.17
• IUPAC Name: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
• SMILES: OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
• InChI: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
• InChIKey: URKOMYMAXPYINW-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 48.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Quetiapine?

The IUPAC name of Quetiapine (CID 5002) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol.

What is the SMILES notation for Quetiapine?

The canonical SMILES for Quetiapine is OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.

What is the InChIKey of Quetiapine?

The InChIKey is URKOMYMAXPYINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2.

What are the key properties of Quetiapine?

Quetiapine has a molecular weight of 383.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Quetiapine is sourced from PubChem (CID 5002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5002 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2337 — approved-drug record (CC BY-SA 4.0)

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