1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

C21H28N2O3S2 — CID 23723173

IUPAC1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCCc1cccc2c1Sc1ccccc1CC2N1CCNCC1.CS(=O)(=O)O
InChIInChI=1S/C20H24N2S.CH4O3S/c1-2-15-7-5-8-17-18(22-12-10-21-11-13-22)14-16-6-3-4-9-19(16)23-20(15)17;1-5(2,3)4/h3-9,18,21H,2,10-14H2,1H3;1H3,(H,2,3,4)
InChIKeyBMESPOUAGWYRDR-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.41
Rot. Bonds2

About 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid

1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (PubChem CID 23723173) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
PubChem CID23723173
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
SMILESCCc1cccc2c1Sc1ccccc1CC2N1CCNCC1.CS(=O)(=O)O
InChIInChI=1S/C20H24N2S.CH4O3S/c1-2-15-7-5-8-17-18(22-12-10-21-11-13-22)14-16-6-3-4-9-19(16)23-20(15)17;1-5(2,3)4/h3-9,18,21H,2,10-14H2,1H3;1H3,(H,2,3,4)
InChIKeyBMESPOUAGWYRDR-UHFFFAOYSA-N
XLogP3.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methiothepin Mesylate
CID 3039995
2164U90
CID 9841699
N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
Piperazine, 1-(7,8-difluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3045478
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791
N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782792
[5-(4-Methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methanamine
CID 52942381
10-Piperazino-10,11-dihydrodibenzo-[b,f]thiepin
CID 199699
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
1-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazine
CID 44312081
1-(2-(2-(Methylsulfonyl)phenyl)-1-phenylethyl)piperazine
CID 44414684

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The IUPAC name of 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid (CID 23723173) is 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid.
What is the SMILES notation for 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The canonical SMILES for 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is CCc1cccc2c1Sc1ccccc1CC2N1CCNCC1.CS(=O)(=O)O.
What is the InChIKey of 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
The InChIKey is BMESPOUAGWYRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S.CH4O3S/c1-2-15-7-5-8-17-18(22-12-10-21-11-13-22)14-16-6-3-4-9-19(16)23-20(15)17;1-5(2,3)4/h3-9,18,21H,2,10-14H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid?
1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid has a molecular weight of 420.60 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid is sourced from PubChem (CID 23723173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).