1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H30N2O4S — CID 3256912

About 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 3256912) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 3256912
• Molecular Formula: C25H30N2O4S
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.19
• IUPAC Name: 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1cccs1
• InChI: InChI=1S/C25H30N2O4S/c1-4-26(5-2)11-7-12-27-22(20-8-6-13-32-20)21(24(29)25(27)30)23(28)17-9-10-19-18(15-17)14-16(3)31-19/h6,8-10,13,15-16,22,28H,4-5,7,11-12,14H2,1-3H3
• InChIKey: SSGCIKDUEVUJFH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 3256912) is 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1cccs1.

What is the InChIKey of 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is SSGCIKDUEVUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-4-26(5-2)11-7-12-27-22(20-8-6-13-32-20)21(24(29)25(27)30)23(28)17-9-10-19-18(15-17)14-16(3)31-19/h6,8-10,13,15-16,22,28H,4-5,7,11-12,14H2,1-3H3.

What are the key properties of 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 454.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3256912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).