ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C25H28N4O4S — CID 3338076

About ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3338076) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3338076
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NCc3ccccn3)c2C(=O)Nc2ccccc2OCC)C1
• InChI: InChI=1S/C25H28N4O4S/c1-3-32-20-11-6-5-10-19(20)28-23(30)22-18-12-14-29(25(31)33-4-2)16-21(18)34-24(22)27-15-17-9-7-8-13-26-17/h5-11,13,27H,3-4,12,14-16H2,1-2H3,(H,28,30)
• InChIKey: OWDWIDIQEJJNHF-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3338076) is ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NCc3ccccn3)c2C(=O)Nc2ccccc2OCC)C1.

What is the InChIKey of ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is OWDWIDIQEJJNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-3-32-20-11-6-5-10-19(20)28-23(30)22-18-12-14-29(25(31)33-4-2)16-21(18)34-24(22)27-15-17-9-7-8-13-26-17/h5-11,13,27H,3-4,12,14-16H2,1-2H3,(H,28,30).

What are the key properties of ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-(pyridin-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3338076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).