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

C24H25N5O3S — CID 163900275

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

pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 163900275) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 163900275
• Molecular Formula: C24H25N5O3S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.17
• IUPAC Name: pyridin-3-ylmethyl 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)OCc1cccnc1)C2
• InChI: InChI=1S/C24H25N5O3S/c1-25-14-20-19-9-12-29(24(31)32-16-17-5-4-10-26-13-17)15-21(19)33-23(20)28-22(30)8-7-18-6-2-3-11-27-18/h2-6,10-11,13-14H,7-9,12,15-16H2,1H3,(H,28,30)/b25-14+
• InChIKey: QJFIQXXOEQRISB-AFUMVMLFSA-N
• XLogP: 3.85
• TPSA: 96.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 163900275) is pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for pyridin-3-ylmethyl 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)OCc1cccnc1)C2.

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

The InChIKey is QJFIQXXOEQRISB-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-25-14-20-19-9-12-29(24(31)32-16-17-5-4-10-26-13-17)15-21(19)33-23(20)28-22(30)8-7-18-6-2-3-11-27-18/h2-6,10-11,13-14H,7-9,12,15-16H2,1H3,(H,28,30)/b25-14+.

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

pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl 3-(methyliminomethyl)-2-(3-pyridin-2-ylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 163900275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).