4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione

C13H12N2O4S — CID 79696108

IUPAC4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2csc(C#CCCO)c2)CC(=O)N1
InChIInChI=1S/C13H12N2O4S/c16-4-2-1-3-10-5-9(8-20-10)13(19)15-6-11(17)14-12(18)7-15/h5,8,16H,2,4,6-7H2,(H,14,17,18)
InChIKeyRYVBBQVNENNLRW-UHFFFAOYSA-N
MW292.32 g/mol
LogP-0.42
Rot. Bonds2

About 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione

4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione (PubChem CID 79696108) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione
PubChem CID79696108
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2csc(C#CCCO)c2)CC(=O)N1
InChIInChI=1S/C13H12N2O4S/c16-4-2-1-3-10-5-9(8-20-10)13(19)15-6-11(17)14-12(18)7-15/h5,8,16H,2,4,6-7H2,(H,14,17,18)
InChIKeyRYVBBQVNENNLRW-UHFFFAOYSA-N
XLogP-0.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 5-0.42
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'}

Analyze 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891752
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 115561120
(3,3-dimethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79695902
(2,2-dimethylmorpholin-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696817
(7,7-dimethyl-1,4-thiazepan-4-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 107458064
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 79696818
[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935049
(2-ethylpiperidin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methanone
CID 79696616
4-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891727
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
4-[3-(4-hydroxybut-1-ynyl)pyridine-4-carbonyl]piperazine-2,6-dione
CID 66483077
(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79696793

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione?
The IUPAC name of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione (CID 79696108) is 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione is O=C1CN(C(=O)c2csc(C#CCCO)c2)CC(=O)N1.
What is the InChIKey of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione?
The InChIKey is RYVBBQVNENNLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-4-2-1-3-10-5-9(8-20-10)13(19)15-6-11(17)14-12(18)7-15/h5,8,16H,2,4,6-7H2,(H,14,17,18).
What are the key properties of 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione?
4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione has a molecular weight of 292.32 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]piperazine-2,6-dione is sourced from PubChem (CID 79696108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).