diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium

C24H29N2O4S+ — CID 6959669

About diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium

diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium (PubChem CID 6959669) has the molecular formula C24H29N2O4S+ and a molecular weight of 441.57 g/mol. Its IUPAC name is diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium.

Molecular Properties

• Compound Name: diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium
• PubChem CID: 6959669
• Molecular Formula: C24H29N2O4S+
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.18
• IUPAC Name: diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium
• SMILES: CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1
• InChI: InChI=1S/C24H28N2O4S/c1-4-25(5-2)10-11-26-21(19-7-6-12-31-19)20(23(28)24(26)29)22(27)16-8-9-18-17(14-16)13-15(3)30-18/h6-9,12,14-15,21,27H,4-5,10-11,13H2,1-3H3/p+1/t15-,21+/m1/s1
• InChIKey: SPRLUCGGGGSTLU-VFNWGFHPSA-O
• XLogP: 2.42
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium?

The IUPAC name of diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium (CID 6959669) is diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium.

What is the SMILES notation for diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium?

The canonical SMILES for diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium is CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccs1.

What is the InChIKey of diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium?

The InChIKey is SPRLUCGGGGSTLU-VFNWGFHPSA-O. The full InChI is InChI=1S/C24H28N2O4S/c1-4-25(5-2)10-11-26-21(19-7-6-12-31-19)20(23(28)24(26)29)22(27)16-8-9-18-17(14-16)13-15(3)30-18/h6-9,12,14-15,21,27H,4-5,10-11,13H2,1-3H3/p+1/t15-,21+/m1/s1.

What are the key properties of diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium?

diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium has a molecular weight of 441.57 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[2-[(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]ethyl]azanium is sourced from PubChem (CID 6959669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).