3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C22H22N2O4S — CID 3487292

About 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 3487292) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
• PubChem CID: 3487292
• Molecular Formula: C22H22N2O4S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.13
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
• SMILES: CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccs1
• InChI: InChI=1S/C22H22N2O4S/c1-23(2)10-6-11-24-19(17-9-5-12-29-17)18(21(26)22(24)27)20(25)16-13-14-7-3-4-8-15(14)28-16/h3-5,7-9,12-13,19,26H,6,10-11H2,1-2H3
• InChIKey: ACCVNZQZECEMDO-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 3487292) is 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccs1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?

The InChIKey is ACCVNZQZECEMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-23(2)10-6-11-24-19(17-9-5-12-29-17)18(21(26)22(24)27)20(25)16-13-14-7-3-4-8-15(14)28-16/h3-5,7-9,12-13,19,26H,6,10-11H2,1-2H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 410.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 3487292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).