dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

C23H20FNO8S — CID 55392884

About dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55392884) has the molecular formula C23H20FNO8S and a molecular weight of 489.48 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 55392884
• Molecular Formula: C23H20FNO8S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.09
• IUPAC Name: dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
• SMILES: COCc1c(C(=O)OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)sc2cccc(F)c12
• InChI: InChI=1S/C23H20FNO8S/c1-30-10-15-19-16(24)5-4-6-17(19)34-20(15)23(29)33-11-18(26)25-14-8-12(21(27)31-2)7-13(9-14)22(28)32-3/h4-9H,10-11H2,1-3H3,(H,25,26)
• InChIKey: DGWZXNHHNCPCMX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 55392884) is dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is COCc1c(C(=O)OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)sc2cccc(F)c12.

What is the InChIKey of dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is DGWZXNHHNCPCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO8S/c1-30-10-15-19-16(24)5-4-6-17(19)34-20(15)23(29)33-11-18(26)25-14-8-12(21(27)31-2)7-13(9-14)22(28)32-3/h4-9H,10-11H2,1-3H3,(H,25,26).

What are the key properties of dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 489.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55392884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).