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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).