1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione

C14H17N3O2S — CID 79941572

IUPAC1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2sccc2C#CCN)CC1=O
InChIInChI=1S/C14H17N3O2S/c1-2-16-9-14(19)17(10-13(16)18)8-12-11(4-3-6-15)5-7-20-12/h5,7H,2,6,8-10,15H2,1H3
InChIKeyPOHTVANNJJJMFG-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.25
Rot. Bonds3

About 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione

1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione (PubChem CID 79941572) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione
PubChem CID79941572
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2sccc2C#CCN)CC1=O
InChIInChI=1S/C14H17N3O2S/c1-2-16-9-14(19)17(10-13(16)18)8-12-11(4-3-6-15)5-7-20-12/h5,7H,2,6,8-10,15H2,1H3
InChIKeyPOHTVANNJJJMFG-UHFFFAOYSA-N
XLogP0.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione (CID 79941572) is 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione is CCN1CC(=O)N(Cc2sccc2C#CCN)CC1=O.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione?
The InChIKey is POHTVANNJJJMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-16-9-14(19)17(10-13(16)18)8-12-11(4-3-6-15)5-7-20-12/h5,7H,2,6,8-10,15H2,1H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione?
1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione has a molecular weight of 291.38 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-ethylpiperazine-2,5-dione is sourced from PubChem (CID 79941572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).