2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol

C23H23ClN2OS — CID 21424935

IUPAC2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CC#CC2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H23ClN2OS/c24-20-7-8-23-21(17-20)18(16-19-4-1-2-6-22(19)28-23)5-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4,6-8,16-17,27H,9-15H2
InChIKeyLPJCMTYTFPGPJS-UHFFFAOYSA-N
MW410.97 g/mol
LogP3.96
Rot. Bonds3

About 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol

2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol (PubChem CID 21424935) has the molecular formula C23H23ClN2OS and a molecular weight of 410.97 g/mol. Its IUPAC name is 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol
PubChem CID21424935
Molecular FormulaC23H23ClN2OS
Molecular Weight410.97 g/mol
Exact Mass410.12
IUPAC Name2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CC#CC2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C23H23ClN2OS/c24-20-7-8-23-21(17-20)18(16-19-4-1-2-6-22(19)28-23)5-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4,6-8,16-17,27H,9-15H2
InChIKeyLPJCMTYTFPGPJS-UHFFFAOYSA-N
XLogP3.96
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol (CID 21424935) is 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol is OCCN1CCN(CC#CC2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
The InChIKey is LPJCMTYTFPGPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2OS/c24-20-7-8-23-21(17-20)18(16-19-4-1-2-6-22(19)28-23)5-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4,6-8,16-17,27H,9-15H2.
What are the key properties of 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol?
2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol has a molecular weight of 410.97 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 21424935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).