3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one

C11H13ClN2OS — CID 54501897

IUPAC3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C11H13ClN2OS/c12-10-3-1-9(16-10)2-4-11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyYCZZTNZIWVZJPK-UHFFFAOYSA-N
MW256.76 g/mol
LogP1.85
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one

3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 54501897) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID54501897
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)s1)N1CCNCC1
InChIInChI=1S/C11H13ClN2OS/c12-10-3-1-9(16-10)2-4-11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKeyYCZZTNZIWVZJPK-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one (CID 54501897) is 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one is O=C(C=Cc1ccc(Cl)s1)N1CCNCC1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is YCZZTNZIWVZJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c12-10-3-1-9(16-10)2-4-11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2.
What are the key properties of 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one?
3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 256.76 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 54501897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).