2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride

C29H36ClN3O2S — CID 11203283

About 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride

2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride (PubChem CID 11203283) has the molecular formula C29H36ClN3O2S and a molecular weight of 526.15 g/mol. Its IUPAC name is 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride
• PubChem CID: 11203283
• Molecular Formula: C29H36ClN3O2S
• Molecular Weight: 526.15 g/mol
• Exact Mass: 525.22
• IUPAC Name: 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride
• SMILES: Cc1cc2c(s1)Cc1ccccc1N=C2N1CCN(CCOCCO)[C@@H](CCc2ccccc2)C1.Cl
• InChI: InChI=1S/C29H35N3O2S.ClH/c1-22-19-26-28(35-22)20-24-9-5-6-10-27(24)30-29(26)32-14-13-31(15-17-34-18-16-33)25(21-32)12-11-23-7-3-2-4-8-23;/h2-10,19,25,33H,11-18,20-21H2,1H3;1H/t25-;/m0./s1
• InChIKey: HALRCAXIVNEAAR-UQIIZPHYSA-N
• XLogP: 5.09
• TPSA: 48.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.15
LogP ≤ 5	5.09
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 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?

The IUPAC name of 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride (CID 11203283) is 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride.

What is the SMILES notation for 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?

The canonical SMILES for 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride is Cc1cc2c(s1)Cc1ccccc1N=C2N1CCN(CCOCCO)[C@@H](CCc2ccccc2)C1.Cl.

What is the InChIKey of 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?

The InChIKey is HALRCAXIVNEAAR-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H35N3O2S.ClH/c1-22-19-26-28(35-22)20-24-9-5-6-10-27(24)30-29(26)32-14-13-31(15-17-34-18-16-33)25(21-32)12-11-23-7-3-2-4-8-23;/h2-10,19,25,33H,11-18,20-21H2,1H3;1H/t25-;/m0./s1.

What are the key properties of 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride?

2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride has a molecular weight of 526.15 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S)-4-(2-methyl-10H-thieno[3,2-c][1]benzazepin-4-yl)-2-(2-phenylethyl)piperazin-1-yl]ethoxy]ethanol;hydrochloride is sourced from PubChem (CID 11203283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).