phenacyl 2-methylsulfanylpyridine-3-carboxylate

C15H13NO3S — CID 2358109

IUPACphenacyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C15H13NO3S/c1-20-14-12(8-5-9-16-14)15(18)19-10-13(17)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyAUEFTSNUOJQZKO-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.84
Rot. Bonds5

About phenacyl 2-methylsulfanylpyridine-3-carboxylate

phenacyl 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2358109) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is phenacyl 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namephenacyl 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2358109
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Namephenacyl 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C15H13NO3S/c1-20-14-12(8-5-9-16-14)15(18)19-10-13(17)11-6-3-2-4-7-11/h2-9H,10H2,1H3
InChIKeyAUEFTSNUOJQZKO-UHFFFAOYSA-N
XLogP2.84
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl Nicotinate
CID 7191
2-[(2-Phenylethyl)thio]nicotinic acid
CID 888706
Octyl nicotinate
CID 96462
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
3-Pyridinecarboxylic acid, 2-[(phenylmethyl)thio]-
CID 757779
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420
Benzoylmethyl pyridine-4-carboxylate
CID 2346313
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2358127
2-Chloro-3-pyridinecarboxylic acid [2-(4-fluorophenyl)-2-oxoethyl] ester
CID 2358682
(3,3-Dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
CID 2381986
2-(Cyclohexyl(ethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2384821

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of phenacyl 2-methylsulfanylpyridine-3-carboxylate (CID 2358109) is phenacyl 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for phenacyl 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for phenacyl 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is AUEFTSNUOJQZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-20-14-12(8-5-9-16-14)15(18)19-10-13(17)11-6-3-2-4-7-11/h2-9H,10H2,1H3.
What are the key properties of phenacyl 2-methylsulfanylpyridine-3-carboxylate?
phenacyl 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2358109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).