2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid

C11H11FN2O3S — CID 114233039

IUPAC2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid
SMILESO=C(CSc1nccc(C(=O)O)c1F)NC1CC1
InChIInChI=1S/C11H11FN2O3S/c12-9-7(11(16)17)3-4-13-10(9)18-5-8(15)14-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyPSZKHRPPXHVEKZ-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.29
Rot. Bonds5

About 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid

2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid (PubChem CID 114233039) has the molecular formula C11H11FN2O3S and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid
PubChem CID114233039
Molecular FormulaC11H11FN2O3S
Molecular Weight270.28 g/mol
Exact Mass270.05
IUPAC Name2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid
SMILESO=C(CSc1nccc(C(=O)O)c1F)NC1CC1
InChIInChI=1S/C11H11FN2O3S/c12-9-7(11(16)17)3-4-13-10(9)18-5-8(15)14-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15)(H,16,17)
InChIKeyPSZKHRPPXHVEKZ-UHFFFAOYSA-N
XLogP1.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid (CID 114233039) is 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid is O=C(CSc1nccc(C(=O)O)c1F)NC1CC1.
What is the InChIKey of 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid?
The InChIKey is PSZKHRPPXHVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O3S/c12-9-7(11(16)17)3-4-13-10(9)18-5-8(15)14-6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid?
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 114233039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).