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

C13H14N2O3S — CID 55157781

IUPAC1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(C#CCO)s2)C(=O)C1=O
InChIInChI=1S/C13H14N2O3S/c1-14-6-7-15(13(18)12(14)17)9-11-5-4-10(19-11)3-2-8-16/h4-5,16H,6-9H2,1H3
InChIKeyYGLFIWYZAPHPOV-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.11
Rot. Bonds2

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

1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione (PubChem CID 55157781) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione
PubChem CID55157781
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(C#CCO)s2)C(=O)C1=O
InChIInChI=1S/C13H14N2O3S/c1-14-6-7-15(13(18)12(14)17)9-11-5-4-10(19-11)3-2-8-16/h4-5,16H,6-9H2,1H3
InChIKeyYGLFIWYZAPHPOV-UHFFFAOYSA-N
XLogP-0.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione (CID 55157781) is 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2ccc(C#CCO)s2)C(=O)C1=O.
What is the InChIKey of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is YGLFIWYZAPHPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-14-6-7-15(13(18)12(14)17)9-11-5-4-10(19-11)3-2-8-16/h4-5,16H,6-9H2,1H3.
What are the key properties of 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione?
1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 278.33 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 55157781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).