ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H22N2O7S — CID 23831012

About ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23831012) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 23831012
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3cccs3)C2=O)cc1
• InChI: InChI=1S/C26H22N2O7S/c1-2-33-26(32)17-6-8-18(9-7-17)28-23(29)13-19(24(28)30)27(25(31)22-4-3-11-36-22)14-16-5-10-20-21(12-16)35-15-34-20/h3-12,19H,2,13-15H2,1H3
• InChIKey: HLEHFPCQEXTJBF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23831012) is ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccc4c(c3)OCO4)C(=O)c3cccs3)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is HLEHFPCQEXTJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-2-33-26(32)17-6-8-18(9-7-17)28-23(29)13-19(24(28)30)27(25(31)22-4-3-11-36-22)14-16-5-10-20-21(12-16)35-15-34-20/h3-12,19H,2,13-15H2,1H3.

What are the key properties of ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 506.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl(thiophene-2-carbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23831012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).