2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C24H26N6O3S — CID 11619920

About 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 11619920) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 11619920
• Molecular Formula: C24H26N6O3S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: Cc1nccn1CCOC(=O)N1CCc2c(sc(NC(=O)CC(C)c3ccccn3)c2C#N)C1
• InChI: InChI=1S/C24H26N6O3S/c1-16(20-5-3-4-7-27-20)13-22(31)28-23-19(14-25)18-6-9-30(15-21(18)34-23)24(32)33-12-11-29-10-8-26-17(29)2/h3-5,7-8,10,16H,6,9,11-13,15H2,1-2H3,(H,28,31)
• InChIKey: QJUBBFLKXBHEDD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 11619920) is 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Cc1nccn1CCOC(=O)N1CCc2c(sc(NC(=O)CC(C)c3ccccn3)c2C#N)C1.

What is the InChIKey of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is QJUBBFLKXBHEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-16(20-5-3-4-7-27-20)13-22(31)28-23-19(14-25)18-6-9-30(15-21(18)34-23)24(32)33-12-11-29-10-8-26-17(29)2/h3-5,7-8,10,16H,6,9,11-13,15H2,1-2H3,(H,28,31).

What are the key properties of 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 11619920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).