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

C28H33N3O5S — CID 3563204

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

ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3563204) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3563204
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NCc3ccccc3OCC)c2C(=O)Nc2ccccc2OCC)C1
• InChI: InChI=1S/C28H33N3O5S/c1-4-34-22-13-9-7-11-19(22)17-29-27-25(26(32)30-21-12-8-10-14-23(21)35-5-2)20-15-16-31(18-24(20)37-27)28(33)36-6-3/h7-14,29H,4-6,15-18H2,1-3H3,(H,30,32)
• InChIKey: KUAIJAJZJZTZBV-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.92
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-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3563204) is ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NCc3ccccc3OCC)c2C(=O)Nc2ccccc2OCC)C1.

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

The InChIKey is KUAIJAJZJZTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-4-34-22-13-9-7-11-19(22)17-29-27-25(26(32)30-21-12-8-10-14-23(21)35-5-2)20-15-16-31(18-24(20)37-27)28(33)36-6-3/h7-14,29H,4-6,15-18H2,1-3H3,(H,30,32).

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

ethyl 3-[(2-ethoxyphenyl)carbamoyl]-2-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 5.92, 10 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-[(2-ethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3563204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).