2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid

C22H27ClN2O3S2 — CID 3070446

IUPAC2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc2c(c1)C(N1CCN3CCCC3C1)Cc1ccccc1S2
InChIInChI=1S/C21H23ClN2S.CH4O3S/c22-16-7-8-21-18(13-16)19(12-15-4-1-2-6-20(15)25-21)24-11-10-23-9-3-5-17(23)14-24;1-5(2,3)4/h1-2,4,6-8,13,17,19H,3,5,9-12,14H2;1H3,(H,2,3,4)
InChIKeyDOXNFWYWHGDYCV-UHFFFAOYSA-N
MW467.06 g/mol
LogP4.37
Rot. Bonds1

About 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid

2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid (PubChem CID 3070446) has the molecular formula C22H27ClN2O3S2 and a molecular weight of 467.06 g/mol. Its IUPAC name is 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid.

Molecular Properties

Compound Name2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid
PubChem CID3070446
Molecular FormulaC22H27ClN2O3S2
Molecular Weight467.06 g/mol
Exact Mass466.12
IUPAC Name2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid
SMILESCS(=O)(=O)O.Clc1ccc2c(c1)C(N1CCN3CCCC3C1)Cc1ccccc1S2
InChIInChI=1S/C21H23ClN2S.CH4O3S/c22-16-7-8-21-18(13-16)19(12-15-4-1-2-6-20(15)25-21)24-11-10-23-9-3-5-17(23)14-24;1-5(2,3)4/h1-2,4,6-8,13,17,19H,3,5,9-12,14H2;1H3,(H,2,3,4)
InChIKeyDOXNFWYWHGDYCV-UHFFFAOYSA-N
XLogP4.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.06
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid with MolForge

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Related Compounds

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-phenylethyl)piperazine;methanesulfonic acid
CID 3042430
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-2-one
CID 50851956
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 6445584
1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;methanesulfonic acid
CID 3078623
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(3-methoxypropyl)piperazine
CID 3063533
2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol
CID 135770319
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
CID 6447422
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine;methyl hydrogen sulfate
CID 154925575
methanesulfonic acid;1-methyl-4-(3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3049434

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid?
The IUPAC name of 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid (CID 3070446) is 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid.
What is the SMILES notation for 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid?
The canonical SMILES for 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid is CS(=O)(=O)O.Clc1ccc2c(c1)C(N1CCN3CCCC3C1)Cc1ccccc1S2.
What is the InChIKey of 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid?
The InChIKey is DOXNFWYWHGDYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2S.CH4O3S/c22-16-7-8-21-18(13-16)19(12-15-4-1-2-6-20(15)25-21)24-11-10-23-9-3-5-17(23)14-24;1-5(2,3)4/h1-2,4,6-8,13,17,19H,3,5,9-12,14H2;1H3,(H,2,3,4).
What are the key properties of 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid?
2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid has a molecular weight of 467.06 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid is sourced from PubChem (CID 3070446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).