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

C23H12BrF2NO4S — CID 108587399

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccs1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C23H12BrF2NO4S/c24-12-3-6-16-11(8-12)9-17(31-16)21(28)19-20(18-2-1-7-32-18)27(23(30)22(19)29)13-4-5-14(25)15(26)10-13/h1-10,20,29H
InChIKeyNXZPMZJWTIBNMV-UHFFFAOYSA-N
MW516.32 g/mol
LogP6.32
Rot. Bonds4

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108587399) has the molecular formula C23H12BrF2NO4S and a molecular weight of 516.32 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108587399
Molecular FormulaC23H12BrF2NO4S
Molecular Weight516.32 g/mol
Exact Mass514.96
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccs1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C23H12BrF2NO4S/c24-12-3-6-16-11(8-12)9-17(31-16)21(28)19-20(18-2-1-7-32-18)27(23(30)22(19)29)13-4-5-14(25)15(26)10-13/h1-10,20,29H
InChIKeyNXZPMZJWTIBNMV-UHFFFAOYSA-N
XLogP6.32
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108587399) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccs1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is NXZPMZJWTIBNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12BrF2NO4S/c24-12-3-6-16-11(8-12)9-17(31-16)21(28)19-20(18-2-1-7-32-18)27(23(30)22(19)29)13-4-5-14(25)15(26)10-13/h1-10,20,29H.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 516.32 g/mol, XLogP of 6.32, 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)-1-(3,4-difluorophenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108587399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).