6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C22H21N3O7S — CID 3339735

About 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 3339735) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• PubChem CID: 3339735
• Molecular Formula: C22H21N3O7S
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.11
• IUPAC Name: 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)OC)C1
• InChI: InChI=1S/C22H21N3O7S/c1-3-32-22(30)24-9-8-14-15(10-24)33-18(17(14)21(29)31-2)23-16(26)11-25-19(27)12-6-4-5-7-13(12)20(25)28/h4-7H,3,8-11H2,1-2H3,(H,23,26)
• InChIKey: ZTVCKDVYRNIMRR-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The IUPAC name of 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 3339735) is 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)OC)C1.

What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

The InChIKey is ZTVCKDVYRNIMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-3-32-22(30)24-9-8-14-15(10-24)33-18(17(14)21(29)31-2)23-16(26)11-25-19(27)12-6-4-5-7-13(12)20(25)28/h4-7H,3,8-11H2,1-2H3,(H,23,26).

What are the key properties of 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?

6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 471.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-ethyl 3-O-methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 3339735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).