[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

C25H22N2O6S — CID 43036607

About [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (PubChem CID 43036607) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
• PubChem CID: 43036607
• Molecular Formula: C25H22N2O6S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.12
• IUPAC Name: [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
• SMILES: O=C(COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)Nc1ccccc1N1CCCC1=O
• InChI: InChI=1S/C25H22N2O6S/c28-23(26-17-4-1-2-5-18(17)27-11-3-6-24(27)29)15-33-25(30)22-10-9-21(34-22)16-7-8-19-20(14-16)32-13-12-31-19/h1-2,4-5,7-10,14H,3,6,11-13,15H2,(H,26,28)
• InChIKey: RUNZTGFAUGYZHO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?

The IUPAC name of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate (CID 43036607) is [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate.

What is the SMILES notation for [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?

The canonical SMILES for [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)Nc1ccccc1N1CCCC1=O.

What is the InChIKey of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?

The InChIKey is RUNZTGFAUGYZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c28-23(26-17-4-1-2-5-18(17)27-11-3-6-24(27)29)15-33-25(30)22-10-9-21(34-22)16-7-8-19-20(14-16)32-13-12-31-19/h1-2,4-5,7-10,14H,3,6,11-13,15H2,(H,26,28).

What are the key properties of [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate?

[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate is sourced from PubChem (CID 43036607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).