[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

C17H17N3O4S — CID 8937532

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O4S/c1-11(24-17(23)13-9-6-10-18-16(13)25-2)14(21)19-20-15(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,21)(H,20,22)/t11-/m0/s1
InChIKeyHLUCNGKEGCDAAR-NSHDSACASA-N
MW359.41 g/mol
LogP1.81
Rot. Bonds5

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8937532) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8937532
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)O[C@@H](C)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C17H17N3O4S/c1-11(24-17(23)13-9-6-10-18-16(13)25-2)14(21)19-20-15(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,21)(H,20,22)/t11-/m0/s1
InChIKeyHLUCNGKEGCDAAR-NSHDSACASA-N
XLogP1.81
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 8860466
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765308
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 5236107
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 9064395
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 8871772
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9066538
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8652614
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529625
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765225
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 8862579
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate (CID 8937532) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)O[C@@H](C)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is HLUCNGKEGCDAAR-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11(24-17(23)13-9-6-10-18-16(13)25-2)14(21)19-20-15(22)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,19,21)(H,20,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8937532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).