5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid

C12H12N2O4S — CID 107433013

IUPAC5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)/C=C/c2cccs2)C(C(=O)O)CN1
InChIInChI=1S/C12H12N2O4S/c15-10-7-14(9(6-13-10)12(17)18)11(16)4-3-8-2-1-5-19-8/h1-5,9H,6-7H2,(H,13,15)(H,17,18)/b4-3+
InChIKeyKOYGTBUTPXXTRP-ONEGZZNKSA-N
MW280.30 g/mol
LogP0.17
Rot. Bonds3

About 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid

5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid (PubChem CID 107433013) has the molecular formula C12H12N2O4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid
PubChem CID107433013
Molecular FormulaC12H12N2O4S
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid
SMILESO=C1CN(C(=O)/C=C/c2cccs2)C(C(=O)O)CN1
InChIInChI=1S/C12H12N2O4S/c15-10-7-14(9(6-13-10)12(17)18)11(16)4-3-8-2-1-5-19-8/h1-5,9H,6-7H2,(H,13,15)(H,17,18)/b4-3+
InChIKeyKOYGTBUTPXXTRP-ONEGZZNKSA-N
XLogP0.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438363
1-benzoyl-5-oxopiperazine-2-carboxylic acid
CID 107432787
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
(E)-1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 58610077
1-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepan-5-one
CID 55026077
(E)-1-(2-methyl-1,3-thiazolidin-3-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 122331674
1-(1H-indazole-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107433226
(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid (CID 107433013) is 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid is O=C1CN(C(=O)/C=C/c2cccs2)C(C(=O)O)CN1.
What is the InChIKey of 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid?
The InChIKey is KOYGTBUTPXXTRP-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-10-7-14(9(6-13-10)12(17)18)11(16)4-3-8-2-1-5-19-8/h1-5,9H,6-7H2,(H,13,15)(H,17,18)/b4-3+.
What are the key properties of 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid?
5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 107433013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).