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

C23H17BrN2O5S — CID 110496091

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

ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (PubChem CID 110496091) has the molecular formula C23H17BrN2O5S and a molecular weight of 513.37 g/mol. Its IUPAC name is ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
• PubChem CID: 110496091
• Molecular Formula: C23H17BrN2O5S
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.00
• IUPAC Name: ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C23H17BrN2O5S/c1-2-31-23(30)18-11-15(12-26-21(28)16-5-3-4-6-17(16)22(26)29)32-20(18)25-19(27)13-7-9-14(24)10-8-13/h3-11H,2,12H2,1H3,(H,25,27)
• InChIKey: XWFJYPOUZRJHIG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	4.74
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 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (CID 110496091) is ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

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

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

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

The InChIKey is XWFJYPOUZRJHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O5S/c1-2-31-23(30)18-11-15(12-26-21(28)16-5-3-4-6-17(16)22(26)29)32-20(18)25-19(27)13-7-9-14(24)10-8-13/h3-11H,2,12H2,1H3,(H,25,27).

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

ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate has a molecular weight of 513.37 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 110496091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).