3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C24H17BrN2O4S — CID 108662541

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108662541) has the molecular formula C24H17BrN2O4S and a molecular weight of 509.38 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108662541
• Molecular Formula: C24H17BrN2O4S
• Molecular Weight: 509.38 g/mol
• Exact Mass: 508.01
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: Cc1ccsc1C1C(C(=O)c2cc3cc(Br)ccc3o2)=C(O)C(=O)N1Cc1cccnc1
• InChI: InChI=1S/C24H17BrN2O4S/c1-13-6-8-32-23(13)20-19(21(28)18-10-15-9-16(25)4-5-17(15)31-18)22(29)24(30)27(20)12-14-3-2-7-26-11-14/h2-11,20,29H,12H2,1H3
• InChIKey: BLHKNGGIFRGJDG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.38
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108662541) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)c2cc3cc(Br)ccc3o2)=C(O)C(=O)N1Cc1cccnc1.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is BLHKNGGIFRGJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O4S/c1-13-6-8-32-23(13)20-19(21(28)18-10-15-9-16(25)4-5-17(15)31-18)22(29)24(30)27(20)12-14-3-2-7-26-11-14/h2-11,20,29H,12H2,1H3.

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 509.38 g/mol, XLogP of 5.74, 5 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-2-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108662541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).