2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid

C13H15NO4S — CID 75020431

IUPAC2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)c1ccc(N2CCCCC2)s1
InChIInChI=1S/C13H15NO4S/c15-9(8-10(16)13(17)18)11-4-5-12(19-11)14-6-2-1-3-7-14/h4-5,8,16H,1-3,6-7H2,(H,17,18)
InChIKeyYOXZCJQHSWTNTH-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.45
Rot. Bonds4

About 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid

2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid (PubChem CID 75020431) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid
PubChem CID75020431
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)c1ccc(N2CCCCC2)s1
InChIInChI=1S/C13H15NO4S/c15-9(8-10(16)13(17)18)11-4-5-12(19-11)14-6-2-1-3-7-14/h4-5,8,16H,1-3,6-7H2,(H,17,18)
InChIKeyYOXZCJQHSWTNTH-UHFFFAOYSA-N
XLogP2.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(azetidin-1-yl)thiophene-2-carboxylic acid
CID 130547578
ethyl 5-piperidin-1-ylthiophene-2-carboxylate
CID 69360756
methyl 5-pyrrolidin-1-ylthiophene-2-carboxylate
CID 10703720
(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
CID 43170000
(E)-1-[4-(N-phenylanilino)phenyl]-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-en-1-one
CID 175257552
5-(3-methoxyazetidin-1-yl)thiophene-2-carboxylic acid
CID 130547588
2-[(E)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]guanidine
CID 42914743
5-piperidin-1-ylthiophene-2-carbonitrile
CID 83878239
ethyl 5-morpholin-4-ylthiophene-2-carboxylate
CID 10681573
1-[5-[4-(2-sulfanylidene-1H-pyridin-4-yl)-1,4-diazepan-1-yl]thiophen-2-yl]ethanone
CID 150652086
(4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one
CID 172568022
4-chloro-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]benzamide
CID 9060165

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid?
The IUPAC name of 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid (CID 75020431) is 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid?
The canonical SMILES for 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid is O=C(O)C(O)=CC(=O)c1ccc(N2CCCCC2)s1.
What is the InChIKey of 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid?
The InChIKey is YOXZCJQHSWTNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-9(8-10(16)13(17)18)11-4-5-12(19-11)14-6-2-1-3-7-14/h4-5,8,16H,1-3,6-7H2,(H,17,18).
What are the key properties of 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid?
2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid has a molecular weight of 281.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-4-(5-piperidin-1-ylthiophen-2-yl)but-2-enoic acid is sourced from PubChem (CID 75020431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).