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

C17H18BrNO4S — CID 123123579

IUPAC2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)c2ccc(Br)cc2)cc1=O
InChIInChI=1S/C17H18BrNO4S/c1-2-7-23-17-9-19-14(8-15(17)20)10-24(22)11-16(21)12-3-5-13(18)6-4-12/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,20)
InChIKeyNCXSICDIAQZNFO-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.06
Rot. Bonds8

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

2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one (PubChem CID 123123579) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
PubChem CID123123579
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
SMILESCCCOc1c[nH]c(CS(=O)CC(=O)c2ccc(Br)cc2)cc1=O
InChIInChI=1S/C17H18BrNO4S/c1-2-7-23-17-9-19-14(8-15(17)20)10-24(22)11-16(21)12-3-5-13(18)6-4-12/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,20)
InChIKeyNCXSICDIAQZNFO-UHFFFAOYSA-N
XLogP3.06
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-methylphenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123123574
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
N-(2-methylpropyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123474
2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 123123391
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123388
4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanamide
CID 123123608
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
methyl 4-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]butanoate
CID 123123593
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498
2-(2-naphthalen-1-yloxyethylsulfinylmethyl)-5-propoxy-1H-pyridin-4-one
CID 123115968

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The IUPAC name of 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one (CID 123123579) is 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The canonical SMILES for 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one is CCCOc1c[nH]c(CS(=O)CC(=O)c2ccc(Br)cc2)cc1=O.
What is the InChIKey of 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
The InChIKey is NCXSICDIAQZNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-2-7-23-17-9-19-14(8-15(17)20)10-24(22)11-16(21)12-3-5-13(18)6-4-12/h3-6,8-9H,2,7,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one?
2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one has a molecular weight of 412.31 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-2-oxoethyl]sulfinylmethyl]-5-propoxy-1H-pyridin-4-one is sourced from PubChem (CID 123123579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).