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

C25H15BrF3NO4S — CID 108687328

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cc3cc(Br)ccc3o2)=C(O)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H15BrF3NO4S/c1-12-8-9-35-23(12)20-19(21(31)18-11-13-10-15(26)4-7-17(13)34-18)22(32)24(33)30(20)16-5-2-14(3-6-16)25(27,28)29/h2-11,20,32H,1H3
InChIKeyHTODIBXYRUMBKA-UHFFFAOYSA-N
MW562.36 g/mol
LogP7.37
Rot. Bonds4

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108687328) has the molecular formula C25H15BrF3NO4S and a molecular weight of 562.36 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID108687328
Molecular FormulaC25H15BrF3NO4S
Molecular Weight562.36 g/mol
Exact Mass560.99
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)c2cc3cc(Br)ccc3o2)=C(O)C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H15BrF3NO4S/c1-12-8-9-35-23(12)20-19(21(31)18-11-13-10-15(26)4-7-17(13)34-18)22(32)24(33)30(20)16-5-2-14(3-6-16)25(27,28)29/h2-11,20,32H,1H3
InChIKeyHTODIBXYRUMBKA-UHFFFAOYSA-N
XLogP7.37
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.36
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108610755
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622448
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108661674
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108679426
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108661632
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108651020
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108610928
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-tert-butylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589226
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108662541
4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108687165
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722059
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108687328) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)c2cc3cc(Br)ccc3o2)=C(O)C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is HTODIBXYRUMBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrF3NO4S/c1-12-8-9-35-23(12)20-19(21(31)18-11-13-10-15(26)4-7-17(13)34-18)22(32)24(33)30(20)16-5-2-14(3-6-16)25(27,28)29/h2-11,20,32H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 562.36 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108687328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).