1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine

C22H20ClNS — CID 21424942

IUPAC1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine
SMILESClc1ccc2c(c1)C(C#CCN1CCCCC1)=Cc1ccccc1S2
InChIInChI=1S/C22H20ClNS/c23-19-10-11-22-20(16-19)17(8-6-14-24-12-4-1-5-13-24)15-18-7-2-3-9-21(18)25-22/h2-3,7,9-11,15-16H,1,4-5,12-14H2
InChIKeyXWKRJFYLFJFWJY-UHFFFAOYSA-N
MW365.93 g/mol
LogP5.83
Rot. Bonds1

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

1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine (PubChem CID 21424942) has the molecular formula C22H20ClNS and a molecular weight of 365.93 g/mol. Its IUPAC name is 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine.

Molecular Properties

Compound Name1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine
PubChem CID21424942
Molecular FormulaC22H20ClNS
Molecular Weight365.93 g/mol
Exact Mass365.10
IUPAC Name1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine
SMILESClc1ccc2c(c1)C(C#CCN1CCCCC1)=Cc1ccccc1S2
InChIInChI=1S/C22H20ClNS/c23-19-10-11-22-20(16-19)17(8-6-14-24-12-4-1-5-13-24)15-18-7-2-3-9-21(18)25-22/h2-3,7,9-11,15-16H,1,4-5,12-14H2
InChIKeyXWKRJFYLFJFWJY-UHFFFAOYSA-N
XLogP5.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.93
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine?
The IUPAC name of 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine (CID 21424942) is 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine.
What is the SMILES notation for 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine?
The canonical SMILES for 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine is Clc1ccc2c(c1)C(C#CCN1CCCCC1)=Cc1ccccc1S2.
What is the InChIKey of 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine?
The InChIKey is XWKRJFYLFJFWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNS/c23-19-10-11-22-20(16-19)17(8-6-14-24-12-4-1-5-13-24)15-18-7-2-3-9-21(18)25-22/h2-3,7,9-11,15-16H,1,4-5,12-14H2.
What are the key properties of 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine?
1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine has a molecular weight of 365.93 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine is sourced from PubChem (CID 21424942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).