4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

C13H13ClN2OS — CID 17401649

IUPAC4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2sc3ccccc3c2Cl)CCN1
InChIInChI=1S/C13H13ClN2OS/c14-13-9-3-1-2-4-10(9)18-11(13)7-16-6-5-15-12(17)8-16/h1-4H,5-8H2,(H,15,17)
InChIKeyKTONHYPXYOOWGD-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.49
Rot. Bonds2

About 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one

4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (PubChem CID 17401649) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
PubChem CID17401649
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
SMILESO=C1CN(Cc2sc3ccccc3c2Cl)CCN1
InChIInChI=1S/C13H13ClN2OS/c14-13-9-3-1-2-4-10(9)18-11(13)7-16-6-5-15-12(17)8-16/h1-4H,5-8H2,(H,15,17)
InChIKeyKTONHYPXYOOWGD-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The IUPAC name of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one (CID 17401649) is 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is O=C1CN(Cc2sc3ccccc3c2Cl)CCN1.
What is the InChIKey of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
The InChIKey is KTONHYPXYOOWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c14-13-9-3-1-2-4-10(9)18-11(13)7-16-6-5-15-12(17)8-16/h1-4H,5-8H2,(H,15,17).
What are the key properties of 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one?
4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one has a molecular weight of 280.78 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 17401649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).