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

C11H10N2O3S — CID 177437099

IUPAC(3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/c2ccsc2)C1=O
InChIInChI=1S/C11H10N2O3S/c1-7(14)13-5-10(15)12-9(11(13)16)4-8-2-3-17-6-8/h2-4,6H,5H2,1H3,(H,12,15)/b9-4+
InChIKeyMKWNRMFXADHKKO-RUDMXATFSA-N
MW250.28 g/mol
LogP0.59
Rot. Bonds1

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

(3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione (PubChem CID 177437099) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione
PubChem CID177437099
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name(3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/c2ccsc2)C1=O
InChIInChI=1S/C11H10N2O3S/c1-7(14)13-5-10(15)12-9(11(13)16)4-8-2-3-17-6-8/h2-4,6H,5H2,1H3,(H,12,15)/b9-4+
InChIKeyMKWNRMFXADHKKO-RUDMXATFSA-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
1-Acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 2826320
(6Z)-3-methylidene-6-(thiophen-3-ylmethylidene)piperazine-2,5-dione
CID 166628731
1-Acetyl-3-(2-thienylmethylene)tetrahydro-2,5-pyrazinedione
CID 5716799
3-(Thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 3756116
(3Z)-1-acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 6109654
1-Piperazin-1-yl-3-thiophen-3-ylprop-2-en-1-one
CID 53912339
(E)-1-piperazin-1-yl-3-thiophen-3-ylprop-2-en-1-one
CID 70591555
2,4-Imidazolidinedione, 3-ethyl-5-(3-thienylmethylene)-
CID 957268
3-Ethyl-5-(thiophen-3-ylmethylene)imidazolidine-2,4-dione
CID 5426059
(3E)-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 5914202
(5E)-3-ethyl-5-(thiophen-3-ylmethylidene)imidazolidine-2,4-dione
CID 7325170

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione (CID 177437099) is (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C/c2ccsc2)C1=O.
What is the InChIKey of (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
The InChIKey is MKWNRMFXADHKKO-RUDMXATFSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-7(14)13-5-10(15)12-9(11(13)16)4-8-2-3-17-6-8/h2-4,6H,5H2,1H3,(H,12,15)/b9-4+.
What are the key properties of (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione?
(3E)-1-acetyl-3-(thiophen-3-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 (3E)-1-acetyl-3-(thiophen-3-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 177437099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).