diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate

C23H21N3O11S — CID 7903395

About diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 7903395) has the molecular formula C23H21N3O11S and a molecular weight of 547.50 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 7903395
• Molecular Formula: C23H21N3O11S
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.09
• IUPAC Name: diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C
• InChI: InChI=1S/C23H21N3O11S/c1-4-35-22(31)16-11(3)18(23(32)36-5-2)38-19(16)24-14(27)10-37-15(28)9-25-20(29)12-7-6-8-13(26(33)34)17(12)21(25)30/h6-8H,4-5,9-10H2,1-3H3,(H,24,27)
• InChIKey: HPHLKBOITFWUFY-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 188.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate (CID 7903395) is diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is HPHLKBOITFWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O11S/c1-4-35-22(31)16-11(3)18(23(32)36-5-2)38-19(16)24-14(27)10-37-15(28)9-25-20(29)12-7-6-8-13(26(33)34)17(12)21(25)30/h6-8H,4-5,9-10H2,1-3H3,(H,24,27).

What are the key properties of diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate?

diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 547.50 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 7903395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).