3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione

C14H16N2O3S — CID 66068578

IUPAC3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1sccc1C#CCO
InChIInChI=1S/C14H16N2O3S/c1-2-11-14(19)15-13(18)9-16(11)8-12-10(4-3-6-17)5-7-20-12/h5,7,11,17H,2,6,8-9H2,1H3,(H,15,18,19)
InChIKeyLJKGICJFEAYZOA-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.33
Rot. Bonds3

About 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione

3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione (PubChem CID 66068578) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione
PubChem CID66068578
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1sccc1C#CCO
InChIInChI=1S/C14H16N2O3S/c1-2-11-14(19)15-13(18)9-16(11)8-12-10(4-3-6-17)5-7-20-12/h5,7,11,17H,2,6,8-9H2,1H3,(H,15,18,19)
InChIKeyLJKGICJFEAYZOA-UHFFFAOYSA-N
XLogP0.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione (CID 66068578) is 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1Cc1sccc1C#CCO.
What is the InChIKey of 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione?
The InChIKey is LJKGICJFEAYZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-11-14(19)15-13(18)9-16(11)8-12-10(4-3-6-17)5-7-20-12/h5,7,11,17H,2,6,8-9H2,1H3,(H,15,18,19).
What are the key properties of 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione?
3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione has a molecular weight of 292.36 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66068578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).