1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione

C11H10N2O3S — CID 2826320

IUPAC1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2cccs2)C1=O
InChIInChI=1S/C11H10N2O3S/c1-7(14)13-6-10(15)12-9(11(13)16)5-8-3-2-4-17-8/h2-5H,6H2,1H3,(H,12,15)
InChIKeyOTFAGYBUTGLAFS-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.59
Rot. Bonds1

About 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione

1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 2826320) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
PubChem CID2826320
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)NC(=Cc2cccs2)C1=O
InChIInChI=1S/C11H10N2O3S/c1-7(14)13-6-10(15)12-9(11(13)16)5-8-3-2-4-17-8/h2-5H,6H2,1H3,(H,12,15)
InChIKeyOTFAGYBUTGLAFS-UHFFFAOYSA-N
XLogP0.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Thienylmethylene)tetrahydro-2,5-pyrazinedione
CID 6517685
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2385929
1-Acetyl-3-(2-thienylmethylene)tetrahydro-2,5-pyrazinedione
CID 5716799
(3Z,6Z)-3,6-bis(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 14058927
6-methyl-3-[4-(2-thiophen-2-ylethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 72047855
(2E)-1-(4-ethylpiperazinyl)-3-(2-thienyl)prop-2-en-1-one
CID 2168109
(E)-3,3-dimethyl-4-(3-(thiophen-2-yl)acryloyl)piperazin-2-one
CID 16863790
1-(2-Thiophen-2-ylethyl)piperazine-2,6-dione
CID 65816440
2-(3-methyl-2-oxo-1-pyridinyl)-N-(thiophen-2-ylmethyl)acetamide
CID 75419578
3,6-Di-2-thenylidene-2,5-piperazinedione
CID 53983110
4-(Thien-2-yl)-3-aminopyridine-2(1h)-one
CID 82402689
3-amino-6-methyl-4-thiophen-2-yl-1H-pyridin-2-one
CID 138982726

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione (CID 2826320) is 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione is CC(=O)N1CC(=O)NC(=Cc2cccs2)C1=O.
What is the InChIKey of 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is OTFAGYBUTGLAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7(14)13-6-10(15)12-9(11(13)16)5-8-3-2-4-17-8/h2-5H,6H2,1H3,(H,12,15).
What are the key properties of 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 250.28 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 2826320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).