S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate

C18H20N2O2S — CID 88670561

IUPACS-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H20N2O2S/c1-14(21)23-13-17(10-15-6-3-2-4-7-15)18(22)20-12-16-8-5-9-19-11-16/h2-9,11,17H,10,12-13H2,1H3,(H,20,22)
InChIKeyFOGIKBJHMNBVOF-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.84
Rot. Bonds7

About S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate

S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate (PubChem CID 88670561) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate
PubChem CID88670561
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameS-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)NCc1cccnc1
InChIInChI=1S/C18H20N2O2S/c1-14(21)23-13-17(10-15-6-3-2-4-7-15)18(22)20-12-16-8-5-9-19-11-16/h2-9,11,17H,10,12-13H2,1H3,(H,20,22)
InChIKeyFOGIKBJHMNBVOF-UHFFFAOYSA-N
XLogP2.84
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate?
The IUPAC name of S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate (CID 88670561) is S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate.
What is the SMILES notation for S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate?
The canonical SMILES for S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate is CC(=O)SCC(Cc1ccccc1)C(=O)NCc1cccnc1.
What is the InChIKey of S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate?
The InChIKey is FOGIKBJHMNBVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14(21)23-13-17(10-15-6-3-2-4-7-15)18(22)20-12-16-8-5-9-19-11-16/h2-9,11,17H,10,12-13H2,1H3,(H,20,22).
What are the key properties of S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate?
S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate has a molecular weight of 328.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-benzyl-3-oxo-3-(pyridin-3-ylmethylamino)propyl] ethanethioate is sourced from PubChem (CID 88670561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).