1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate

C22H32N2O4S2 — CID 23723133

IUPAC1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
SMILESCCc1ccc2c(c1)Sc1ccccc1CC2N1CCN(C)CC1.CS(=O)(=O)O.O
InChIInChI=1S/C21H26N2S.CH4O3S.H2O/c1-3-16-8-9-18-19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21(18)14-16;1-5(2,3)4;/h4-9,14,19H,3,10-13,15H2,1-2H3;1H3,(H,2,3,4);1H2
InChIKeyDRLLFJPQAWKJQO-UHFFFAOYSA-N
MW452.64 g/mol
LogP2.92
Rot. Bonds2

About 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate

1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate (PubChem CID 23723133) has the molecular formula C22H32N2O4S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
PubChem CID23723133
Molecular FormulaC22H32N2O4S2
Molecular Weight452.64 g/mol
Exact Mass452.18
IUPAC Name1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
SMILESCCc1ccc2c(c1)Sc1ccccc1CC2N1CCN(C)CC1.CS(=O)(=O)O.O
InChIInChI=1S/C21H26N2S.CH4O3S.H2O/c1-3-16-8-9-18-19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21(18)14-16;1-5(2,3)4;/h4-9,14,19H,3,10-13,15H2,1-2H3;1H3,(H,2,3,4);1H2
InChIKeyDRLLFJPQAWKJQO-UHFFFAOYSA-N
XLogP2.92
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The IUPAC name of 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate (CID 23723133) is 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate.
What is the SMILES notation for 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The canonical SMILES for 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate is CCc1ccc2c(c1)Sc1ccccc1CC2N1CCN(C)CC1.CS(=O)(=O)O.O.
What is the InChIKey of 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The InChIKey is DRLLFJPQAWKJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S.CH4O3S.H2O/c1-3-16-8-9-18-19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21(18)14-16;1-5(2,3)4;/h4-9,14,19H,3,10-13,15H2,1-2H3;1H3,(H,2,3,4);1H2.
What are the key properties of 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate has a molecular weight of 452.64 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate is sourced from PubChem (CID 23723133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).