[2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

C18H20N2O3S — CID 2391546

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-24-17-15(10-6-12-20-17)18(22)23-13-16(21)19-11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,19,21)
InChIKeyNJHGJWCZAHNJDM-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2391546) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2391546
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-24-17-15(10-6-12-20-17)18(22)23-13-16(21)19-11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,19,21)
InChIKeyNJHGJWCZAHNJDM-UHFFFAOYSA-N
XLogP2.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2391546) is [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is NJHGJWCZAHNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24-17-15(10-6-12-20-17)18(22)23-13-16(21)19-11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2391546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).