2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one

C18H21NO4S — CID 123123574

IUPAC2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)c2ccc(C)cc2)cc1=O
InChIInChI=1S/C18H21NO4S/c1-3-8-23-18-10-19-15(9-16(18)20)11-24(22)12-17(21)14-6-4-13(2)5-7-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,19,20)
InChIKeyZTCFNFAEVFNBHB-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.60
Rot. Bonds8

About 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one

2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one (PubChem CID 123123574) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
PubChem CID123123574
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)c2ccc(C)cc2)cc1=O
InChIInChI=1S/C18H21NO4S/c1-3-8-23-18-10-19-15(9-16(18)20)11-24(22)12-17(21)14-6-4-13(2)5-7-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,19,20)
InChIKeyZTCFNFAEVFNBHB-UHFFFAOYSA-N
XLogP2.60
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123579
2-[(4-methylphenyl)methylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123104840
N-(4-methylphenyl)sulfonyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123479
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123388
2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 123123391
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-(4-fluorophenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123361
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
4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
CID 123123608
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The IUPAC name of 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one (CID 123123574) is 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one is CCCOc1c[nH]c(CS(=O)CC(=O)c2ccc(C)cc2)cc1=O.
What is the InChIKey of 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The InChIKey is ZTCFNFAEVFNBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-3-8-23-18-10-19-15(9-16(18)20)11-24(22)12-17(21)14-6-4-13(2)5-7-14/h4-7,9-10H,3,8,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one has a molecular weight of 347.44 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one is sourced from PubChem (CID 123123574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).