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

C25H29N3O5S — CID 4524783

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

ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4524783) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4524783
• Molecular Formula: C25H29N3O5S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.18
• IUPAC Name: ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NCc3ccc(C)o3)c2C(=O)Nc2ccc(OCC)cc2)C1
• InChI: InChI=1S/C25H29N3O5S/c1-4-31-18-10-7-17(8-11-18)27-23(29)22-20-12-13-28(25(30)32-5-2)15-21(20)34-24(22)26-14-19-9-6-16(3)33-19/h6-11,26H,4-5,12-15H2,1-3H3,(H,27,29)
• InChIKey: ZYRWUUGDCGYSOK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.43
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-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4524783) is ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NCc3ccc(C)o3)c2C(=O)Nc2ccc(OCC)cc2)C1.

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

The InChIKey is ZYRWUUGDCGYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-4-31-18-10-7-17(8-11-18)27-23(29)22-20-12-13-28(25(30)32-5-2)15-21(20)34-24(22)26-14-19-9-6-16(3)33-19/h6-11,26H,4-5,12-15H2,1-3H3,(H,27,29).

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

ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(5-methylfuran-2-yl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4524783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).