5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one

C20H18O3S — CID 135494162

IUPAC5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC1=C(O)C(C)(Cc2cccc(C(=O)c3ccccc3)c2)SC1=O
InChIInChI=1S/C20H18O3S/c1-13-18(22)20(2,24-19(13)23)12-14-7-6-10-16(11-14)17(21)15-8-4-3-5-9-15/h3-11,22H,12H2,1-2H3
InChIKeyBXFRDXDUKVMADT-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.32
Rot. Bonds4

About 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one

5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one (PubChem CID 135494162) has the molecular formula C20H18O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one.

Molecular Properties

Compound Name5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one
PubChem CID135494162
Molecular FormulaC20H18O3S
Molecular Weight338.43 g/mol
Exact Mass338.10
IUPAC Name5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one
SMILESCC1=C(O)C(C)(Cc2cccc(C(=O)c3ccccc3)c2)SC1=O
InChIInChI=1S/C20H18O3S/c1-13-18(22)20(2,24-19(13)23)12-14-7-6-10-16(11-14)17(21)15-8-4-3-5-9-15/h3-11,22H,12H2,1-2H3
InChIKeyBXFRDXDUKVMADT-UHFFFAOYSA-N
XLogP4.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-(benzoylthio)-3-phenylpropanoic acid
CID 9943761
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one
CID 155526529
(S)-2-(benzoylthio)-3-phenylpropanoic acid
CID 9878985
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one
CID 136624758
mtFabH inhibitor, 22
CID 136054535
mtFabH inhibitor, 20
CID 136054537
mtFabH inhibitor, 18
CID 136054538
mtFabH inhibitor, 17
CID 136054555
mtFabH inhibitor, 30
CID 136193057
mtFabH inhibitor, 3
CID 136898326
[(3E)-2-hydroxy-3-[(5-methylthiophen-2-yl)methylidene]cyclohexen-1-yl]-phenylmethanone
CID 122185129
[(3E)-2-hydroxy-3-[(3-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone
CID 127048330

Frequently Asked Questions

What is the IUPAC name of 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The IUPAC name of 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one (CID 135494162) is 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one.
What is the SMILES notation for 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The canonical SMILES for 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one is CC1=C(O)C(C)(Cc2cccc(C(=O)c3ccccc3)c2)SC1=O.
What is the InChIKey of 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
The InChIKey is BXFRDXDUKVMADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3S/c1-13-18(22)20(2,24-19(13)23)12-14-7-6-10-16(11-14)17(21)15-8-4-3-5-9-15/h3-11,22H,12H2,1-2H3.
What are the key properties of 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one?
5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one has a molecular weight of 338.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-benzoylphenyl)methyl]-4-hydroxy-3,5-dimethylthiophen-2-one is sourced from PubChem (CID 135494162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).