Brexpiprazole

C₂₅H₂₇N₃O₂S — CID 11978813

About Brexpiprazole

Brexpiprazole (PubChem CID 11978813) has the molecular formula C₂₅H₂₇N₃O₂S and a molecular weight of 433.58 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: Brexpiprazole
• PubChem CID: 11978813
• Molecular Formula: C₂₅H₂₇N₃O₂S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.18
• IUPAC Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
• SMILES: O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1
• InChI: InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
• InChIKey: ZKIAIYBUSXZPLP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Brexpiprazole?

The IUPAC name of Brexpiprazole (CID 11978813) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1H-quinolin-2-one.

What is the SMILES notation for Brexpiprazole?

The canonical SMILES for Brexpiprazole is O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1.

What is the InChIKey of Brexpiprazole?

The InChIKey is ZKIAIYBUSXZPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29).

What are the key properties of Brexpiprazole?

Brexpiprazole has a molecular weight of 433.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Brexpiprazole is sourced from PubChem (CID 11978813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11978813 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5014 — approved-drug record (CC BY-SA 4.0)

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