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

C24H27N3O5S — CID 4200443

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

ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4200443) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4200443
• Molecular Formula: C24H27N3O5S
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.17
• IUPAC Name: ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)C)C2
• InChI: InChI=1S/C24H27N3O5S/c1-4-32-24(31)21-17-10-11-26(14(2)3)13-18(17)33-23(21)25-22(30)15-6-5-7-16(12-15)27-19(28)8-9-20(27)29/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,25,30)
• InChIKey: SAZMDVZIBLGSJZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	3.60
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 ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4200443) is ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCN(C(C)C)C2.

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

The InChIKey is SAZMDVZIBLGSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-4-32-24(31)21-17-10-11-26(14(2)3)13-18(17)33-23(21)25-22(30)15-6-5-7-16(12-15)27-19(28)8-9-20(27)29/h5-7,12,14H,4,8-11,13H2,1-3H3,(H,25,30).

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

ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4200443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).