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

C24H19N3O8S — CID 110496180

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

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate (PubChem CID 110496180) has the molecular formula C24H19N3O8S and a molecular weight of 509.50 g/mol. Its IUPAC name is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
• PubChem CID: 110496180
• Molecular Formula: C24H19N3O8S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.09
• IUPAC Name: ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19N3O8S/c1-3-35-24(31)17-11-14(12-26-22(29)15-6-4-5-7-16(15)23(26)30)36-21(17)25-20(28)13-8-9-19(34-2)18(10-13)27(32)33/h4-11H,3,12H2,1-2H3,(H,25,28)
• InChIKey: LWPUOOXRVNWCQW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate (CID 110496180) is ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.

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

The InChIKey is LWPUOOXRVNWCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O8S/c1-3-35-24(31)17-11-14(12-26-22(29)15-6-4-5-7-16(15)23(26)30)36-21(17)25-20(28)13-8-9-19(34-2)18(10-13)27(32)33/h4-11H,3,12H2,1-2H3,(H,25,28).

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

ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 509.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 110496180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).