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

C23H24N6O3S — CID 59301496

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

2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 59301496) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: 2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 59301496
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: 2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: Cc1cn(CCOC(=O)N2CCc3c(sc(NC(=O)CCc4ccccn4)c3C#N)C2)cn1
• InChI: InChI=1S/C23H24N6O3S/c1-16-13-28(15-26-16)10-11-32-23(31)29-9-7-18-19(12-24)22(33-20(18)14-29)27-21(30)6-5-17-4-2-3-8-25-17/h2-4,8,13,15H,5-7,9-11,14H2,1H3,(H,27,30)
• InChIKey: ZXFHOKZMOOWTBP-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 59301496) is 2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for 2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is Cc1cn(CCOC(=O)N2CCc3c(sc(NC(=O)CCc4ccccn4)c3C#N)C2)cn1.

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

The InChIKey is ZXFHOKZMOOWTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-16-13-28(15-26-16)10-11-32-23(31)29-9-7-18-19(12-24)22(33-20(18)14-29)27-21(30)6-5-17-4-2-3-8-25-17/h2-4,8,13,15H,5-7,9-11,14H2,1H3,(H,27,30).

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

2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylimidazol-1-yl)ethyl 3-cyano-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 59301496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).