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

C26H23BrN2O8S — CID 110496175

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

ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (PubChem CID 110496175) has the molecular formula C26H23BrN2O8S and a molecular weight of 603.45 g/mol. Its IUPAC name is ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
• PubChem CID: 110496175
• Molecular Formula: C26H23BrN2O8S
• Molecular Weight: 603.45 g/mol
• Exact Mass: 602.04
• IUPAC Name: ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br
• InChI: InChI=1S/C26H23BrN2O8S/c1-5-37-26(33)17-10-13(12-29-24(31)14-8-6-7-9-15(14)25(29)32)38-23(17)28-22(30)16-11-18(34-2)20(35-3)21(36-4)19(16)27/h6-11H,5,12H2,1-4H3,(H,28,30)
• InChIKey: KZZZGXJQWFIFOC-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.45
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (CID 110496175) is ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1cc(OC)c(OC)c(OC)c1Br.

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

The InChIKey is KZZZGXJQWFIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O8S/c1-5-37-26(33)17-10-13(12-29-24(31)14-8-6-7-9-15(14)25(29)32)38-23(17)28-22(30)16-11-18(34-2)20(35-3)21(36-4)19(16)27/h6-11H,5,12H2,1-4H3,(H,28,30).

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

ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate has a molecular weight of 603.45 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 110496175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).