ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate

C19H23NO5S — CID 123109216

IUPACethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
SMILESCCCOc1c[nH]c(CS(=O)Cc2ccc(C(=O)OCC)cc2)cc1=O
InChIInChI=1S/C19H23NO5S/c1-3-9-25-18-11-20-16(10-17(18)21)13-26(23)12-14-5-7-15(8-6-14)19(22)24-4-2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,20,21)
InChIKeyKYTBCFJMRBPSQH-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.79
Rot. Bonds9

About ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate

ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate (PubChem CID 123109216) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
PubChem CID123109216
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Nameethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate
SMILESCCCOc1c[nH]c(CS(=O)Cc2ccc(C(=O)OCC)cc2)cc1=O
InChIInChI=1S/C19H23NO5S/c1-3-9-25-18-11-20-16(10-17(18)21)13-26(23)12-14-5-7-15(8-6-14)19(22)24-4-2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,20,21)
InChIKeyKYTBCFJMRBPSQH-UHFFFAOYSA-N
XLogP2.79
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
CID 123123608
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
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-(1H-indol-3-yl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123586
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123388
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate?
The IUPAC name of ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate (CID 123109216) is ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate is CCCOc1c[nH]c(CS(=O)Cc2ccc(C(=O)OCC)cc2)cc1=O.
What is the InChIKey of ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate?
The InChIKey is KYTBCFJMRBPSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-3-9-25-18-11-20-16(10-17(18)21)13-26(23)12-14-5-7-15(8-6-14)19(22)24-4-2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate?
ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate has a molecular weight of 377.46 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinylmethyl]benzoate is sourced from PubChem (CID 123109216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).