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

C9H8N2O2S — CID 3756116

IUPAC3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESO=C1CNC(=O)C(=Cc2cccs2)N1
InChIInChI=1S/C9H8N2O2S/c12-8-5-10-9(13)7(11-8)4-6-2-1-3-14-6/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKeyPNQCDZYSJGCBOJ-UHFFFAOYSA-N
MW208.24 g/mol
LogP0.34
Rot. Bonds1

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

3-(thiophen-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 3756116) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
PubChem CID3756116
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
SMILESO=C1CNC(=O)C(=Cc2cccs2)N1
InChIInChI=1S/C9H8N2O2S/c12-8-5-10-9(13)7(11-8)4-6-2-1-3-14-6/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKeyPNQCDZYSJGCBOJ-UHFFFAOYSA-N
XLogP0.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2413117
3-(2-Thienylmethylene)tetrahydro-2,5-pyrazinedione
CID 6517685
(E)-3-(2-thienyl)-N-[2-[[(E)-3-(2-thienyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180429
1-Acetyl-3-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 2826320
(E)-N-butan-2-yl-3-thiophen-2-ylprop-2-enamide
CID 6372746
(E)-N-ethyl-3-thiophen-2-ylprop-2-enamide
CID 5898676
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
(2E,4E)-N-ethyl-5-thiophen-2-ylpenta-2,4-dienamide
CID 147870205
(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

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione (CID 3756116) is 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione is O=C1CNC(=O)C(=Cc2cccs2)N1.
What is the InChIKey of 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is PNQCDZYSJGCBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c12-8-5-10-9(13)7(11-8)4-6-2-1-3-14-6/h1-4H,5H2,(H,10,13)(H,11,12).
What are the key properties of 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione?
3-(thiophen-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 208.24 g/mol, XLogP of 0.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 3756116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).