methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate

C14H21NO5S — CID 123123593

IUPACmethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
SMILESCCCOc1c[nH]c(CS(=O)CCCC(=O)OC)cc1=O
InChIInChI=1S/C14H21NO5S/c1-3-6-20-13-9-15-11(8-12(13)16)10-21(18)7-4-5-14(17)19-2/h8-9H,3-7,10H2,1-2H3,(H,15,16)
InChIKeyIHLFNRGMVOQIMU-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.37
Rot. Bonds9

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

methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate (PubChem CID 123123593) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
PubChem CID123123593
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
SMILESCCCOc1c[nH]c(CS(=O)CCCC(=O)OC)cc1=O
InChIInChI=1S/C14H21NO5S/c1-3-6-20-13-9-15-11(8-12(13)16)10-21(18)7-4-5-14(17)19-2/h8-9H,3-7,10H2,1-2H3,(H,15,16)
InChIKeyIHLFNRGMVOQIMU-UHFFFAOYSA-N
XLogP1.37
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
N-(2-methylpropyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123474
N-(4-fluorophenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123361
2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 123123391
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123115968
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
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-dimethoxyphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123377
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
CID 123123605

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate?
The IUPAC name of methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate (CID 123123593) is methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate.
What is the SMILES notation for methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate?
The canonical SMILES for methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate is CCCOc1c[nH]c(CS(=O)CCCC(=O)OC)cc1=O.
What is the InChIKey of methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate?
The InChIKey is IHLFNRGMVOQIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-6-20-13-9-15-11(8-12(13)16)10-21(18)7-4-5-14(17)19-2/h8-9H,3-7,10H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate?
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate has a molecular weight of 315.39 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate is sourced from PubChem (CID 123123593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).