1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione

C11H13ClN2O2S — CID 66067652

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C11H13ClN2O2S/c1-2-8-11(16)14(10(15)5-13-8)6-7-3-4-9(12)17-7/h3-4,8,13H,2,5-6H2,1H3
InChIKeyGDGDGXVNIJIJOK-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.64
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione

1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66067652) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione
PubChem CID66067652
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1NCC(=O)N(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C11H13ClN2O2S/c1-2-8-11(16)14(10(15)5-13-8)6-7-3-4-9(12)17-7/h3-4,8,13H,2,5-6H2,1H3
InChIKeyGDGDGXVNIJIJOK-UHFFFAOYSA-N
XLogP1.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione (CID 66067652) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione is CCC1NCC(=O)N(Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is GDGDGXVNIJIJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-2-8-11(16)14(10(15)5-13-8)6-7-3-4-9(12)17-7/h3-4,8,13H,2,5-6H2,1H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 272.76 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).