3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid

C11H10F2N2O3S — CID 114036622

IUPAC3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSC1)c1ccnc(F)c1F
InChIInChI=1S/C11H10F2N2O3S/c12-7-6(1-3-14-8(7)13)9(16)15-11(10(17)18)2-4-19-5-11/h1,3H,2,4-5H2,(H,15,16)(H,17,18)
InChIKeySCTCDHIGZIXNKB-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.05
Rot. Bonds3

About 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid

3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid (PubChem CID 114036622) has the molecular formula C11H10F2N2O3S and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
PubChem CID114036622
Molecular FormulaC11H10F2N2O3S
Molecular Weight288.27 g/mol
Exact Mass288.04
IUPAC Name3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSC1)c1ccnc(F)c1F
InChIInChI=1S/C11H10F2N2O3S/c12-7-6(1-3-14-8(7)13)9(16)15-11(10(17)18)2-4-19-5-11/h1,3H,2,4-5H2,(H,15,16)(H,17,18)
InChIKeySCTCDHIGZIXNKB-UHFFFAOYSA-N
XLogP1.05
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?
The IUPAC name of 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid (CID 114036622) is 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?
The canonical SMILES for 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid is O=C(NC1(C(=O)O)CCSC1)c1ccnc(F)c1F.
What is the InChIKey of 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?
The InChIKey is SCTCDHIGZIXNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3S/c12-7-6(1-3-14-8(7)13)9(16)15-11(10(17)18)2-4-19-5-11/h1,3H,2,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid?
3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid has a molecular weight of 288.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluoropyridine-4-carbonyl)amino]thiolane-3-carboxylic acid is sourced from PubChem (CID 114036622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).