methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H18N4O5S — CID 16823461

About methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 16823461) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 16823461
• Molecular Formula: C21H18N4O5S
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.10
• IUPAC Name: methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1
• InChI: InChI=1S/C21H18N4O5S/c1-30-21(29)24-8-7-14-15(10-22)20(31-16(14)11-24)23-19(28)12-3-2-4-13(9-12)25-17(26)5-6-18(25)27/h2-4,9H,5-8,11H2,1H3,(H,23,28)
• InChIKey: OWPPDFKGWSCEDS-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 16823461) is methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)c2C#N)C1.

What is the InChIKey of methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is OWPPDFKGWSCEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-30-21(29)24-8-7-14-15(10-22)20(31-16(14)11-24)23-19(28)12-3-2-4-13(9-12)25-17(26)5-6-18(25)27/h2-4,9H,5-8,11H2,1H3,(H,23,28).

What are the key properties of methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 438.47 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyano-2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 16823461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).