2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride

C21H27ClN2O2S — CID 44533130

IUPAC2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
SMILESCOc1ccc2c(c1)Sc1ccccc1C(N1CCN(CCO)CC1)C2.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-25-17-7-6-16-14-19(23-10-8-22(9-11-23)12-13-24)18-4-2-3-5-20(18)26-21(16)15-17;/h2-7,15,19,24H,8-14H2,1H3;1H
InChIKeyPDUQTRRFOGKMPT-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.48
Rot. Bonds4

About 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride

2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride (PubChem CID 44533130) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
PubChem CID44533130
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride
SMILESCOc1ccc2c(c1)Sc1ccccc1C(N1CCN(CCO)CC1)C2.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-25-17-7-6-16-14-19(23-10-8-22(9-11-23)12-13-24)18-4-2-3-5-20(18)26-21(16)15-17;/h2-7,15,19,24H,8-14H2,1H3;1H
InChIKeyPDUQTRRFOGKMPT-UHFFFAOYSA-N
XLogP3.48
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride with MolForge

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Related Compounds

2-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
CID 3055927
2-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;methyl hydrogen sulfate;hydrate
CID 154925558
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 3038743
(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 6446342
1-(3,9-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
CID 21153190
3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
CID 71405109
2-[4-[(5S)-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethyl decanoate
CID 9499584
1-[(5S)-9-fluoro-3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 92763826
(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6436533
2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92968563
9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 13076187
ethyl 4-(9-methoxy-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
CID 13498244

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride (CID 44533130) is 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride is COc1ccc2c(c1)Sc1ccccc1C(N1CCN(CCO)CC1)C2.Cl.
What is the InChIKey of 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is PDUQTRRFOGKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-25-17-7-6-16-14-19(23-10-8-22(9-11-23)12-13-24)18-4-2-3-5-20(18)26-21(16)15-17;/h2-7,15,19,24H,8-14H2,1H3;1H.
What are the key properties of 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride?
2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 44533130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).