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

C17H18N2O3S — CID 2642443

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-23-16-14(8-5-10-19-16)17(21)22-12-15(20)18-11-9-13-6-3-2-4-7-13/h2-8,10H,9,11-12H2,1H3,(H,18,20)
InChIKeyXWXFVIWTVBHQAH-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.32
Rot. Bonds7

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

[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2642443) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2642443
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-23-16-14(8-5-10-19-16)17(21)22-12-15(20)18-11-9-13-6-3-2-4-7-13/h2-8,10H,9,11-12H2,1H3,(H,18,20)
InChIKeyXWXFVIWTVBHQAH-UHFFFAOYSA-N
XLogP2.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2642443) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XWXFVIWTVBHQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-23-16-14(8-5-10-19-16)17(21)22-12-15(20)18-11-9-13-6-3-2-4-7-13/h2-8,10H,9,11-12H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2642443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).