4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid

C11H11FN2O3S — CID 82901483

IUPAC4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccncc1F
InChIInChI=1S/C11H11FN2O3S/c12-8-5-13-2-1-7(8)10(15)14-3-4-18-6-9(14)11(16)17/h1-2,5,9H,3-4,6H2,(H,16,17)
InChIKeyZZIGANPWYRPCHP-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.86
Rot. Bonds2

About 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid

4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82901483) has the molecular formula C11H11FN2O3S and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82901483
Molecular FormulaC11H11FN2O3S
Molecular Weight270.28 g/mol
Exact Mass270.05
IUPAC Name4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=O)c1ccncc1F
InChIInChI=1S/C11H11FN2O3S/c12-8-5-13-2-1-7(8)10(15)14-3-4-18-6-9(14)11(16)17/h1-2,5,9H,3-4,6H2,(H,16,17)
InChIKeyZZIGANPWYRPCHP-UHFFFAOYSA-N
XLogP0.86
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid (CID 82901483) is 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=O)c1ccncc1F.
What is the InChIKey of 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is ZZIGANPWYRPCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3S/c12-8-5-13-2-1-7(8)10(15)14-3-4-18-6-9(14)11(16)17/h1-2,5,9H,3-4,6H2,(H,16,17).
What are the key properties of 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid?
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).