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

C23H15BrN2O4S — CID 108623730

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108623730) has the molecular formula C23H15BrN2O4S and a molecular weight of 495.35 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 108623730
• Molecular Formula: C23H15BrN2O4S
• Molecular Weight: 495.35 g/mol
• Exact Mass: 493.99
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(Cc2ccccn2)C1c1cccs1)c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C23H15BrN2O4S/c24-14-6-7-16-13(10-14)11-17(30-16)21(27)19-20(18-5-3-9-31-18)26(23(29)22(19)28)12-15-4-1-2-8-25-15/h1-11,20,28H,12H2
• InChIKey: QMENQADBCMSIAA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.35
LogP ≤ 5	5.43
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-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108623730) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccccn2)C1c1cccs1)c1cc2cc(Br)ccc2o1.

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

The InChIKey is QMENQADBCMSIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O4S/c24-14-6-7-16-13(10-14)11-17(30-16)21(27)19-20(18-5-3-9-31-18)26(23(29)22(19)28)12-15-4-1-2-8-25-15/h1-11,20,28H,12H2.

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 495.35 g/mol, XLogP of 5.43, 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-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108623730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).