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

C30H20BrNO5S — CID 108722059

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cccc(Oc2ccc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Br)ccc5o4)C3c3cccs3)cc2)c1
InChIInChI=1S/C30H20BrNO5S/c1-17-4-2-5-22(14-17)36-21-10-8-20(9-11-21)32-27(25-6-3-13-38-25)26(29(34)30(32)35)28(33)24-16-18-15-19(31)7-12-23(18)37-24/h2-16,27,34H,1H3
InChIKeyMYORNAHTVLGINA-UHFFFAOYSA-N
MW586.46 g/mol
LogP8.14
Rot. Bonds6

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108722059) has the molecular formula C30H20BrNO5S and a molecular weight of 586.46 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108722059
Molecular FormulaC30H20BrNO5S
Molecular Weight586.46 g/mol
Exact Mass585.02
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cccc(Oc2ccc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Br)ccc5o4)C3c3cccs3)cc2)c1
InChIInChI=1S/C30H20BrNO5S/c1-17-4-2-5-22(14-17)36-21-10-8-20(9-11-21)32-27(25-6-3-13-38-25)26(29(34)30(32)35)28(33)24-16-18-15-19(31)7-12-23(18)37-24/h2-16,27,34H,1H3
InChIKeyMYORNAHTVLGINA-UHFFFAOYSA-N
XLogP8.14
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.46
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622448
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584359
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-phenoxyphenyl)-2H-pyrrol-5-one
CID 108714404
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108669875
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108599174
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108653797
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697592
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597798
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)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108722059) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1cccc(Oc2ccc(N3C(=O)C(O)=C(C(=O)c4cc5cc(Br)ccc5o4)C3c3cccs3)cc2)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is MYORNAHTVLGINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrNO5S/c1-17-4-2-5-22(14-17)36-21-10-8-20(9-11-21)32-27(25-6-3-13-38-25)26(29(34)30(32)35)28(33)24-16-18-15-19(31)7-12-23(18)37-24/h2-16,27,34H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 586.46 g/mol, XLogP of 8.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[4-(3-methylphenoxy)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108722059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).