Zotepine

C₁₈H₁₈ClNOS — CID 5736

About Zotepine

Zotepine (PubChem CID 5736) has the molecular formula C₁₈H₁₈ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: Zotepine
• PubChem CID: 5736
• Molecular Formula: C₁₈H₁₈ClNOS
• Molecular Weight: 331.87 g/mol
• Exact Mass: 331.08
• IUPAC Name: 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
• SMILES: CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
• InChI: InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.87
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Zotepine?

The IUPAC name of Zotepine (CID 5736) is 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine.

What is the SMILES notation for Zotepine?

The canonical SMILES for Zotepine is CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21.

What is the InChIKey of Zotepine?

The InChIKey is HDOZVRUNCMBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3.

What are the key properties of Zotepine?

Zotepine has a molecular weight of 331.87 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Zotepine is sourced from PubChem (CID 5736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5736 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2875 — approved-drug record (CC BY-SA 4.0)

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