ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate

C24H17F3N2O5S — CID 110496170

About ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate (PubChem CID 110496170) has the molecular formula C24H17F3N2O5S and a molecular weight of 502.47 g/mol. Its IUPAC name is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
• PubChem CID: 110496170
• Molecular Formula: C24H17F3N2O5S
• Molecular Weight: 502.47 g/mol
• Exact Mass: 502.08
• IUPAC Name: ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H17F3N2O5S/c1-2-34-23(33)18-11-15(12-29-21(31)16-5-3-4-6-17(16)22(29)32)35-20(18)28-19(30)13-7-9-14(10-8-13)24(25,26)27/h3-11H,2,12H2,1H3,(H,28,30)
• InChIKey: UYASAJBCWGVYTG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.47
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate (CID 110496170) is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate?

The InChIKey is UYASAJBCWGVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O5S/c1-2-34-23(33)18-11-15(12-29-21(31)16-5-3-4-6-17(16)22(29)32)35-20(18)28-19(30)13-7-9-14(10-8-13)24(25,26)27/h3-11H,2,12H2,1H3,(H,28,30).

What are the key properties of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate?

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate has a molecular weight of 502.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 110496170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).