4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid

C10H8N2O4S — CID 104570439

IUPAC4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2C(=O)CSCC2=O)ccn1
InChIInChI=1S/C10H8N2O4S/c13-8-4-17-5-9(14)12(8)6-1-2-11-7(3-6)10(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyRIICYSDOCJTNOD-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.39
Rot. Bonds2

About 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid

4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid (PubChem CID 104570439) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid
PubChem CID104570439
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2C(=O)CSCC2=O)ccn1
InChIInChI=1S/C10H8N2O4S/c13-8-4-17-5-9(14)12(8)6-1-2-11-7(3-6)10(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeyRIICYSDOCJTNOD-UHFFFAOYSA-N
XLogP0.39
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid (CID 104570439) is 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid is O=C(O)c1cc(N2C(=O)CSCC2=O)ccn1.
What is the InChIKey of 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid?
The InChIKey is RIICYSDOCJTNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-8-4-17-5-9(14)12(8)6-1-2-11-7(3-6)10(15)16/h1-3H,4-5H2,(H,15,16).
What are the key properties of 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid?
4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxothiomorpholin-4-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 104570439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).