[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

C18H19NO3S — CID 8765225

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H19NO3S/c1-11-7-8-14(10-12(11)2)16(20)13(3)22-18(21)15-6-5-9-19-17(15)23-4/h5-10,13H,1-4H3/t13-/m0/s1
InChIKeyJPUPAJILDUKZEX-ZDUSSCGKSA-N
MW329.42 g/mol
LogP3.85
Rot. Bonds5

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765225) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765225
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C18H19NO3S/c1-11-7-8-14(10-12(11)2)16(20)13(3)22-18(21)15-6-5-9-19-17(15)23-4/h5-10,13H,1-4H3/t13-/m0/s1
InChIKeyJPUPAJILDUKZEX-ZDUSSCGKSA-N
XLogP3.85
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765219
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765061
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765059
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377683
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765308
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377651
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8937532
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825943
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702469

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765225) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)O[C@@H](C)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is JPUPAJILDUKZEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-11-7-8-14(10-12(11)2)16(20)13(3)22-18(21)15-6-5-9-19-17(15)23-4/h5-10,13H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).