Quetiapine (CAS 111974-69-7)

Quetiapine (CAS 111974-69-7) is a chemical compound registered under number CAS 111974-69-7, with the molecular formula C₂₁H₂₅N₃O₂S, and a molar mass of 383.5 g/mol.

The molecule contains 52 atoms connected by 55 chemical bonds. The full systematic IUPAC name of this compound is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = 2.1 (positive value, a lipophilic compound), polar surface area PSA = 73.6 Ų, 1 donors and 5 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Molecular formula	C21H25N3O2S
Molar mass	383.5 g/mol
IUPAC	2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
SMILES	C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChIKey	URKOMYMAXPYINW-UHFFFAOYSA-N
logP (XLogP3)	2.1
PSA	73.6 Ų
HBD / HBA	1 / 5
PubChem CID	CID 5002 ↗

Signal word: Danger

H302 — Harmful if swallowed

H318 — Causes serious eye damage

H225 — Highly flammable liquid and vapour

H301 — Toxic if swallowed

H311 — Toxic in contact with skin

H331 — Toxic if inhaled

H370 — Causes damage to organs

H402 — Harmful to aquatic life

H412 — Harmful to aquatic life with long lasting effects

quetiapine · 111974-69-7 · quetiapina · Norsic · quetiapinum · 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol · 2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol · Quetiapine extended release · BGL0JSY5SI · Tenprolide xl · Seroquel XL · NSC-758918 · Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]- · 2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol · CHEBI:8707

• 📊 PubChem CID 5002 — NIH
• 🔬 NIST WebBook — spectroscopy
• 💊 ChEMBL — bioactivity

Quetiapine (CAS 111974-69-7) — Safety Data Sheet →