2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid

C15H14N2O3S — CID 61298751

IUPAC2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCC(Sc1cc(C(=O)O)ccn1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-10(14(18)17-12-5-3-2-4-6-12)21-13-9-11(15(19)20)7-8-16-13/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyLTFONDCMNBFOSL-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.90
Rot. Bonds5

About 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid

2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid (PubChem CID 61298751) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
PubChem CID61298751
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCC(Sc1cc(C(=O)O)ccn1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H14N2O3S/c1-10(14(18)17-12-5-3-2-4-6-12)21-13-9-11(15(19)20)7-8-16-13/h2-10H,1H3,(H,17,18)(H,19,20)
InChIKeyLTFONDCMNBFOSL-UHFFFAOYSA-N
XLogP2.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(6-methylpyrimidin-4-yl)sulfanyl-N-phenylpropanamide
CID 1408751
2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
CID 61300281
2-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpyridine-4-carboxylic acid
CID 61299327
4-[[(2R)-2-pyridin-2-ylsulfanylpropanoyl]amino]benzamide
CID 8813442
N-phenyl-2-quinoxalin-2-ylsulfanylpropanamide
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N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
(2S)-N-[3-(carbamoylamino)phenyl]-2-pyridin-2-ylsulfanylpropanamide
CID 97003188
(2R)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 7575727
2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 61300890
2-(3-aminopyrazin-2-yl)sulfanyl-N-phenylpropanamide
CID 106678736
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-phenylpropanamide
CID 976741
4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23886491

Frequently Asked Questions

What is the IUPAC name of 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid (CID 61298751) is 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid is CC(Sc1cc(C(=O)O)ccn1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is LTFONDCMNBFOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10(14(18)17-12-5-3-2-4-6-12)21-13-9-11(15(19)20)7-8-16-13/h2-10H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid?
2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-anilino-1-oxopropan-2-yl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 61298751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).