3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid

C25H38N2O7S3 — CID 3043055

About 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid

3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid (PubChem CID 3043055) has the molecular formula C25H38N2O7S3 and a molecular weight of 574.79 g/mol. Its IUPAC name is 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid.

Molecular Properties

• Compound Name: 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
• PubChem CID: 3043055
• Molecular Formula: C25H38N2O7S3
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.18
• IUPAC Name: 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid
• SMILES: CCc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C23H30N2OS.2CH4O3S/c1-2-18-8-9-23-20(16-18)21(17-19-6-3-4-7-22(19)27-23)25-13-11-24(12-14-25)10-5-15-26;2*1-5(2,3)4/h3-4,6-9,16,21,26H,2,5,10-15,17H2,1H3;2*1H3,(H,2,3,4)
• InChIKey: AAARDPHGCHHGBA-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?

The IUPAC name of 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid (CID 3043055) is 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid.

What is the SMILES notation for 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?

The canonical SMILES for 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid is CCc1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?

The InChIKey is AAARDPHGCHHGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS.2CH4O3S/c1-2-18-8-9-23-20(16-18)21(17-19-6-3-4-7-22(19)27-23)25-13-11-24(12-14-25)10-5-15-26;2*1-5(2,3)4/h3-4,6-9,16,21,26H,2,5,10-15,17H2,1H3;2*1H3,(H,2,3,4).

What are the key properties of 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid?

3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid has a molecular weight of 574.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;methanesulfonic acid is sourced from PubChem (CID 3043055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).