2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid

C23H19NO4S — CID 13273373

IUPAC2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCCc3ccncc3)cc2)cc1
InChIInChI=1S/C23H19NO4S/c25-21(15-22(26)23(27)28)19-3-1-17(2-4-19)18-5-7-20(8-6-18)29-14-11-16-9-12-24-13-10-16/h1-10,12-13H,11,14-15H2,(H,27,28)
InChIKeyOITKKKCAABDOLP-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.31
Rot. Bonds9

About 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid

2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid (PubChem CID 13273373) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid
PubChem CID13273373
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCCc3ccncc3)cc2)cc1
InChIInChI=1S/C23H19NO4S/c25-21(15-22(26)23(27)28)19-3-1-17(2-4-19)18-5-7-20(8-6-18)29-14-11-16-9-12-24-13-10-16/h1-10,12-13H,11,14-15H2,(H,27,28)
InChIKeyOITKKKCAABDOLP-UHFFFAOYSA-N
XLogP4.31
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid (CID 13273373) is 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(SCCc3ccncc3)cc2)cc1.
What is the InChIKey of 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid?
The InChIKey is OITKKKCAABDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-21(15-22(26)23(27)28)19-3-1-17(2-4-19)18-5-7-20(8-6-18)29-14-11-16-9-12-24-13-10-16/h1-10,12-13H,11,14-15H2,(H,27,28).
What are the key properties of 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid?
2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid has a molecular weight of 405.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid is sourced from PubChem (CID 13273373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).