Bisulepine

C₁₇H₁₉NS₂ — CID 6537425

About Bisulepine

Bisulepine (PubChem CID 6537425) has the molecular formula C₁₇H₁₉NS₂ and a molecular weight of 301.48 g/mol. Its IUPAC name is (3Z)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.

Molecular Properties

• Compound Name: Bisulepine
• PubChem CID: 6537425
• Molecular Formula: C₁₇H₁₉NS₂
• Molecular Weight: 301.48 g/mol
• Exact Mass: 301.10
• IUPAC Name: (3Z)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
• SMILES: CN(C)CC/C=C1/c2ccccc2CSc2sccc21
• InChI: InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8-
• InChIKey: ZLJLUTCIUOCIQM-NVNXTCNLSA-N
• XLogP: 4.74
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.48
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_C(4)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bisulepine?

The IUPAC name of Bisulepine (CID 6537425) is (3Z)-N,N-dimethyl-3-(5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine.

What is the SMILES notation for Bisulepine?

The canonical SMILES for Bisulepine is CN(C)CC/C=C1/c2ccccc2CSc2sccc21.

What is the InChIKey of Bisulepine?

The InChIKey is ZLJLUTCIUOCIQM-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H19NS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-20-17-16(15)9-11-19-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8-.

What are the key properties of Bisulepine?

Bisulepine has a molecular weight of 301.48 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Bisulepine is sourced from PubChem (CID 6537425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6537425 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 383 — approved-drug record (CC BY-SA 4.0)

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