propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate

C15H23NO5S — CID 123123498

IUPACpropyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
SMILESCCCOC(=O)C(C)S(=O)Cc1cc(=O)c(OCCC)c[nH]1
InChIInChI=1S/C15H23NO5S/c1-4-6-20-14-9-16-12(8-13(14)17)10-22(19)11(3)15(18)21-7-5-2/h8-9,11H,4-7,10H2,1-3H3,(H,16,17)
InChIKeyGBXKECRENGCVOZ-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.75
Rot. Bonds9

About propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate

propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate (PubChem CID 123123498) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate.

Molecular Properties

Compound Namepropyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
PubChem CID123123498
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Namepropyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
SMILESCCCOC(=O)C(C)S(=O)Cc1cc(=O)c(OCCC)c[nH]1
InChIInChI=1S/C15H23NO5S/c1-4-6-20-14-9-16-12(8-13(14)17)10-22(19)11(3)15(18)21-7-5-2/h8-9,11H,4-7,10H2,1-3H3,(H,16,17)
InChIKeyGBXKECRENGCVOZ-UHFFFAOYSA-N
XLogP1.75
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123491
methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
CID 123123605
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanamide
CID 123123418
4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
CID 123123608
N-(2-methylpropyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123474
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123388

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
The IUPAC name of propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate (CID 123123498) is propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate.
What is the SMILES notation for propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
The canonical SMILES for propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate is CCCOC(=O)C(C)S(=O)Cc1cc(=O)c(OCCC)c[nH]1.
What is the InChIKey of propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
The InChIKey is GBXKECRENGCVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-4-6-20-14-9-16-12(8-13(14)17)10-22(19)11(3)15(18)21-7-5-2/h8-9,11H,4-7,10H2,1-3H3,(H,16,17).
What are the key properties of propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate?
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate has a molecular weight of 329.42 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate is sourced from PubChem (CID 123123498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).