dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H25NO9S — CID 16534836

About dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 16534836) has the molecular formula C23H25NO9S and a molecular weight of 491.52 g/mol. Its IUPAC name is dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 16534836
• Molecular Formula: C23H25NO9S
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.13
• IUPAC Name: dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c(C(=O)OC)c1C
• InChI: InChI=1S/C23H25NO9S/c1-12-17(21(27)29-4)20(34-19(12)22(28)30-5)24-15(25)10-32-16(26)11-31-14-8-6-7-13-9-23(2,3)33-18(13)14/h6-8H,9-11H2,1-5H3,(H,24,25)
• InChIKey: XRQBAHHJQUCWSR-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 16534836) is dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c(C(=O)OC)c1C.

What is the InChIKey of dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is XRQBAHHJQUCWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO9S/c1-12-17(21(27)29-4)20(34-19(12)22(28)30-5)24-15(25)10-32-16(26)11-31-14-8-6-7-13-9-23(2,3)33-18(13)14/h6-8H,9-11H2,1-5H3,(H,24,25).

What are the key properties of dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?

dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 491.52 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 16534836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).