4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C21H14F3NO3S2 — CID 108687165

IUPAC4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO3S2/c1-11-7-9-30-19(11)16-15(17(26)14-6-3-8-29-14)18(27)20(28)25(16)13-5-2-4-12(10-13)21(22,23)24/h2-10,16,27H,1H3
InChIKeyBNZLCZXPSCZDKS-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.92
Rot. Bonds4

About 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108687165) has the molecular formula C21H14F3NO3S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID108687165
Molecular FormulaC21H14F3NO3S2
Molecular Weight449.48 g/mol
Exact Mass449.04
IUPAC Name4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H14F3NO3S2/c1-11-7-9-30-19(11)16-15(17(26)14-6-3-8-29-14)18(27)20(28)25(16)13-5-2-4-12(10-13)21(22,23)24/h2-10,16,27H,1H3
InChIKeyBNZLCZXPSCZDKS-UHFFFAOYSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(2-methylphenyl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108685252
4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108687219
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108687328
1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622633
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108661632
4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108658214
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687198
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687216
1-(4-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108618583
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108661674
3-acetyl-4-hydroxy-2-phenyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 5236060
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687186

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108687165) is 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is BNZLCZXPSCZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO3S2/c1-11-7-9-30-19(11)16-15(17(26)14-6-3-8-29-14)18(27)20(28)25(16)13-5-2-4-12(10-13)21(22,23)24/h2-10,16,27H,1H3.
What are the key properties of 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 449.48 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108687165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).