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

C24H28N6O3S — CID 163597845

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

2-(4-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 163597845) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(4-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-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-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 163597845
• Molecular Formula: C24H28N6O3S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.19
• IUPAC Name: 2-(4-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C/N=C/c1c(NC(=O)CCc2ccccn2)sc2c1CCN(C(=O)OCCn1cnc(C)c1)C2
• InChI: InChI=1S/C24H28N6O3S/c1-17-14-29(16-27-17)11-12-33-24(32)30-10-8-19-20(13-25-2)23(34-21(19)15-30)28-22(31)7-6-18-5-3-4-9-26-18/h3-5,9,13-14,16H,6-8,10-12,15H2,1-2H3,(H,28,31)/b25-13+
• InChIKey: GVAOOJDRLZVQSW-DHRITJCHSA-N
• XLogP: 3.46
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-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-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 163597845) is 2-(4-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-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-(methyliminomethyl)-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-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C/N=C/c1c(NC(=O)CCc2ccccn2)sc2c1CCN(C(=O)OCCn1cnc(C)c1)C2.

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

The InChIKey is GVAOOJDRLZVQSW-DHRITJCHSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-17-14-29(16-27-17)11-12-33-24(32)30-10-8-19-20(13-25-2)23(34-21(19)15-30)28-22(31)7-6-18-5-3-4-9-26-18/h3-5,9,13-14,16H,6-8,10-12,15H2,1-2H3,(H,28,31)/b25-13+.

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

2-(4-methylimidazol-1-yl)ethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 3.46, 8 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-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 163597845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).