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

C18H21NO5S — CID 123123605

IUPACmethyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
SMILESCCCOc1c[nH]c(CS(=O)C(C(=O)OC)c2ccccc2)cc1=O
InChIInChI=1S/C18H21NO5S/c1-3-9-24-16-11-19-14(10-15(16)20)12-25(22)17(18(21)23-2)13-7-5-4-6-8-13/h4-8,10-11,17H,3,9,12H2,1-2H3,(H,19,20)
InChIKeyZAHQYVYEXGNYNO-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.33
Rot. Bonds8

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

methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate (PubChem CID 123123605) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
PubChem CID123123605
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate
SMILESCCCOc1c[nH]c(CS(=O)C(C(=O)OC)c2ccccc2)cc1=O
InChIInChI=1S/C18H21NO5S/c1-3-9-24-16-11-19-14(10-15(16)20)12-25(22)17(18(21)23-2)13-7-5-4-6-8-13/h4-8,10-11,17H,3,9,12H2,1-2H3,(H,19,20)
InChIKeyZAHQYVYEXGNYNO-UHFFFAOYSA-N
XLogP2.33
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123491
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanamide
CID 123123418
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
N-(2-ethoxyphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123362
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
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
CID 123109216
2-[[2-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123586
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123115968
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate?
The IUPAC name of methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate (CID 123123605) is methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate is CCCOc1c[nH]c(CS(=O)C(C(=O)OC)c2ccccc2)cc1=O.
What is the InChIKey of methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate?
The InChIKey is ZAHQYVYEXGNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-3-9-24-16-11-19-14(10-15(16)20)12-25(22)17(18(21)23-2)13-7-5-4-6-8-13/h4-8,10-11,17H,3,9,12H2,1-2H3,(H,19,20).
What are the key properties of methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate?
methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate has a molecular weight of 363.44 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-2-phenylacetate is sourced from PubChem (CID 123123605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).