(2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate

C14H18N2O5S — CID 144851597

IUPAC(2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate
SMILESCC(=O)ON1C=CCCC1=O.CC(=O)ON1C=CCCC1=S
InChIInChI=1S/C7H9NO3.C7H9NO2S/c1-6(9)11-8-5-3-2-4-7(8)10;1-6(9)10-8-5-3-2-4-7(8)11/h2*3,5H,2,4H2,1H3
InChIKeyCYVNMCFHUCTFGB-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.00
Rot. Bonds2

About (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate

(2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate (PubChem CID 144851597) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate
PubChem CID144851597
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate
SMILESCC(=O)ON1C=CCCC1=O.CC(=O)ON1C=CCCC1=S
InChIInChI=1S/C7H9NO3.C7H9NO2S/c1-6(9)11-8-5-3-2-4-7(8)10;1-6(9)10-8-5-3-2-4-7(8)11/h2*3,5H,2,4H2,1H3
InChIKeyCYVNMCFHUCTFGB-UHFFFAOYSA-N
XLogP2.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate?
The IUPAC name of (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate (CID 144851597) is (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate.
What is the SMILES notation for (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate?
The canonical SMILES for (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate is CC(=O)ON1C=CCCC1=O.CC(=O)ON1C=CCCC1=S.
What is the InChIKey of (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate?
The InChIKey is CYVNMCFHUCTFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C7H9NO2S/c1-6(9)11-8-5-3-2-4-7(8)10;1-6(9)10-8-5-3-2-4-7(8)11/h2*3,5H,2,4H2,1H3.
What are the key properties of (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate?
(2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate has a molecular weight of 326.37 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydropyridin-1-yl) acetate;(2-sulfanylidene-3,4-dihydropyridin-1-yl) acetate is sourced from PubChem (CID 144851597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).