4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid

C14H11NO4S — CID 69138792

IUPAC4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccsc1Cc1ccncc1
InChIInChI=1S/C14H11NO4S/c16-11(8-12(17)14(18)19)10-3-6-20-13(10)7-9-1-4-15-5-2-9/h1-6,8,16H,7H2,(H,18,19)
InChIKeyZSRXJDYCGDERBW-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.29
Rot. Bonds5

About 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid

4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid (PubChem CID 69138792) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid
PubChem CID69138792
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccsc1Cc1ccncc1
InChIInChI=1S/C14H11NO4S/c16-11(8-12(17)14(18)19)10-3-6-20-13(10)7-9-1-4-15-5-2-9/h1-6,8,16H,7H2,(H,18,19)
InChIKeyZSRXJDYCGDERBW-UHFFFAOYSA-N
XLogP2.29
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid?
The IUPAC name of 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid (CID 69138792) is 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid.
What is the SMILES notation for 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid?
The canonical SMILES for 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid is O=C(O)C(=O)C=C(O)c1ccsc1Cc1ccncc1.
What is the InChIKey of 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid?
The InChIKey is ZSRXJDYCGDERBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-11(8-12(17)14(18)19)10-3-6-20-13(10)7-9-1-4-15-5-2-9/h1-6,8,16H,7H2,(H,18,19).
What are the key properties of 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid?
4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid has a molecular weight of 289.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-4-[2-(pyridin-4-ylmethyl)thiophen-3-yl]but-3-enoic acid is sourced from PubChem (CID 69138792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).