1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

C34H40N2O6S4 — CID 3078623

About 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (PubChem CID 3078623) has the molecular formula C34H40N2O6S4 and a molecular weight of 700.97 g/mol. Its IUPAC name is 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.

Molecular Properties

• Compound Name: 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
• PubChem CID: 3078623
• Molecular Formula: C34H40N2O6S4
• Molecular Weight: 700.97 g/mol
• Exact Mass: 700.18
• IUPAC Name: 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2
• InChI: InChI=1S/C32H32N2S2.2CH4O3S/c1-35-27-16-17-31-28(23-27)29(22-26-14-8-9-15-30(26)36-31)33-18-20-34(21-19-33)32(24-10-4-2-5-11-24)25-12-6-3-7-13-25;2*1-5(2,3)4/h2-17,23,29,32H,18-22H2,1H3;2*1H3,(H,2,3,4)
• InChIKey: GKBGOFNOGGHETL-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.97
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
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 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?

The IUPAC name of 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (CID 3078623) is 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.

What is the SMILES notation for 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?

The canonical SMILES for 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2.

What is the InChIKey of 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?

The InChIKey is GKBGOFNOGGHETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2S2.2CH4O3S/c1-35-27-16-17-31-28(23-27)29(22-26-14-8-9-15-30(26)36-31)33-18-20-34(21-19-33)32(24-10-4-2-5-11-24)25-12-6-3-7-13-25;2*1-5(2,3)4/h2-17,23,29,32H,18-22H2,1H3;2*1H3,(H,2,3,4).

What are the key properties of 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?

1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid has a molecular weight of 700.97 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is sourced from PubChem (CID 3078623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).