2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid

C10H9F3N2O3S — CID 61300310

IUPAC2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(CSc1cc(C(=O)O)ccn1)NCC(F)(F)F
InChIInChI=1S/C10H9F3N2O3S/c11-10(12,13)5-15-7(16)4-19-8-3-6(9(17)18)1-2-14-8/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeySRQHMRZOXKCCML-UHFFFAOYSA-N
MW294.25 g/mol
LogP1.55
Rot. Bonds5

About 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid

2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61300310) has the molecular formula C10H9F3N2O3S and a molecular weight of 294.25 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID61300310
Molecular FormulaC10H9F3N2O3S
Molecular Weight294.25 g/mol
Exact Mass294.03
IUPAC Name2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(CSc1cc(C(=O)O)ccn1)NCC(F)(F)F
InChIInChI=1S/C10H9F3N2O3S/c11-10(12,13)5-15-7(16)4-19-8-3-6(9(17)18)1-2-14-8/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeySRQHMRZOXKCCML-UHFFFAOYSA-N
XLogP1.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(cycloheptylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300302
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
2-[2-(furan-2-carbonylamino)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300668
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
2-(trifluoromethylsulfanyl)pyridine-4-carboxylic acid
CID 61301083
2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300317
2-[(E)-3-chloroprop-2-enyl]sulfanylpyridine-4-carboxylic acid
CID 82238192
2-quinolin-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 35990470
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 55040990
2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 61300890
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-4-carboxylic acid
CID 61300479
2-(4-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760679

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid (CID 61300310) is 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid is O=C(CSc1cc(C(=O)O)ccn1)NCC(F)(F)F.
What is the InChIKey of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is SRQHMRZOXKCCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3S/c11-10(12,13)5-15-7(16)4-19-8-3-6(9(17)18)1-2-14-8/h1-3H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 294.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).