3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C25H18BrNO4S — CID 108622448

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2cccs2)cc1
InChIInChI=1S/C25H18BrNO4S/c1-2-14-5-8-17(9-6-14)27-22(20-4-3-11-32-20)21(24(29)25(27)30)23(28)19-13-15-12-16(26)7-10-18(15)31-19/h3-13,22,29H,2H2,1H3
InChIKeyVKBLPZLVHIZYAZ-UHFFFAOYSA-N
MW508.39 g/mol
LogP6.60
Rot. Bonds5

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108622448) has the molecular formula C25H18BrNO4S and a molecular weight of 508.39 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108622448
Molecular FormulaC25H18BrNO4S
Molecular Weight508.39 g/mol
Exact Mass507.01
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2cccs2)cc1
InChIInChI=1S/C25H18BrNO4S/c1-2-14-5-8-17(9-6-14)27-22(20-4-3-11-32-20)21(24(29)25(27)30)23(28)19-13-15-12-16(26)7-10-18(15)31-19/h3-13,22,29H,2H2,1H3
InChIKeyVKBLPZLVHIZYAZ-UHFFFAOYSA-N
XLogP6.60
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658377
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)-1-(4-ethylphenyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625701
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795
[4-[3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687670
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682898
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108683072
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
propan-2-yl 2-[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]phenyl]acetate
CID 108721969
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722320
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108669354
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108687328

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108622448) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is CCc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2cccs2)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is VKBLPZLVHIZYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO4S/c1-2-14-5-8-17(9-6-14)27-22(20-4-3-11-32-20)21(24(29)25(27)30)23(28)19-13-15-12-16(26)7-10-18(15)31-19/h3-13,22,29H,2H2,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 508.39 g/mol, XLogP of 6.60, 5 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)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108622448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).