2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid

C13H18N2O3S — CID 61300490

IUPAC2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
SMILESCCCC(C)NC(=O)CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H18N2O3S/c1-3-4-9(2)15-11(16)8-19-12-7-10(13(17)18)5-6-14-12/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWTUYLSLOLPQYRG-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.18
Rot. Bonds7

About 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid

2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid (PubChem CID 61300490) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
PubChem CID61300490
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
SMILESCCCC(C)NC(=O)CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C13H18N2O3S/c1-3-4-9(2)15-11(16)8-19-12-7-10(13(17)18)5-6-14-12/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWTUYLSLOLPQYRG-UHFFFAOYSA-N
XLogP2.18
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid (CID 61300490) is 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid is CCCC(C)NC(=O)CSc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is WTUYLSLOLPQYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-4-9(2)15-11(16)8-19-12-7-10(13(17)18)5-6-14-12/h5-7,9H,3-4,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid?
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61300490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).