5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one

C22H19BrFNO2S — CID 154034378

IUPAC5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one
SMILESCc1c(C(CC(=O)c2ccc(=O)n(C)c2)c2ccc(Br)cc2)ccc(F)c1S
InChIInChI=1S/C22H19BrFNO2S/c1-13-17(8-9-19(24)22(13)28)18(14-3-6-16(23)7-4-14)11-20(26)15-5-10-21(27)25(2)12-15/h3-10,12,18,28H,11H2,1-2H3
InChIKeyLLMLCASPWVORRK-UHFFFAOYSA-N
MW460.37 g/mol
LogP5.29
Rot. Bonds5

About 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one

5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one (PubChem CID 154034378) has the molecular formula C22H19BrFNO2S and a molecular weight of 460.37 g/mol. Its IUPAC name is 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one
PubChem CID154034378
Molecular FormulaC22H19BrFNO2S
Molecular Weight460.37 g/mol
Exact Mass459.03
IUPAC Name5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one
SMILESCc1c(C(CC(=O)c2ccc(=O)n(C)c2)c2ccc(Br)cc2)ccc(F)c1S
InChIInChI=1S/C22H19BrFNO2S/c1-13-17(8-9-19(24)22(13)28)18(14-3-6-16(23)7-4-14)11-20(26)15-5-10-21(27)25(2)12-15/h3-10,12,18,28H,11H2,1-2H3
InChIKeyLLMLCASPWVORRK-UHFFFAOYSA-N
XLogP5.29
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-bromophenyl)-3-(2-fluorophenyl)propanoyl]-1-methylpyridin-2-one
CID 66669163
1,5-bis[3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)propanoyl]pyridin-2-one
CID 66669198
5-[3-(4-chloro-2-fluorophenyl)-3-(3-methylsulfonylphenyl)propanoyl]-1-methylpyridin-2-one
CID 66668206
1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
CID 66668194
3-bromo-5-[(3R)-3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-methylpyridin-2-one
CID 67015677
4-[(1R)-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzonitrile
CID 67015760
4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-N-(2,3-dihydroxypropyl)benzamide
CID 66668534
3-(4-bromophenyl)-3-(4-chloro-2-fluorophenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666708
3-[[4-[3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67015647
5-[3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 66669168
4-[4-[(1S)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]-2-fluorobenzoic acid
CID 173039149
4-[3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)-3-oxopropyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 66668286

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one (CID 154034378) is 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one is Cc1c(C(CC(=O)c2ccc(=O)n(C)c2)c2ccc(Br)cc2)ccc(F)c1S.
What is the InChIKey of 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one?
The InChIKey is LLMLCASPWVORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFNO2S/c1-13-17(8-9-19(24)22(13)28)18(14-3-6-16(23)7-4-14)11-20(26)15-5-10-21(27)25(2)12-15/h3-10,12,18,28H,11H2,1-2H3.
What are the key properties of 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one?
5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one has a molecular weight of 460.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromophenyl)-3-(4-fluoro-2-methyl-3-sulfanylphenyl)propanoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 154034378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).