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

C34H40N2O6S4 — CID 3078623

IUPAC1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2
InChIInChI=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)
InChIKeyGKBGOFNOGGHETL-UHFFFAOYSA-N
MW700.97 g/mol
LogP6.57
Rot. Bonds5

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 Name1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
PubChem CID3078623
Molecular FormulaC34H40N2O6S4
Molecular Weight700.97 g/mol
Exact Mass700.18
IUPAC Name1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2
InChIInChI=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)
InChIKeyGKBGOFNOGGHETL-UHFFFAOYSA-N
XLogP6.57
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).