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

C24H27N3O4S2 — CID 3635177

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

ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3635177) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3635177
• Molecular Formula: C24H27N3O4S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.14
• IUPAC Name: ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2ccc(OCC)cc2)C1
• InChI: InChI=1S/C24H27N3O4S2/c1-3-30-17-9-7-16(8-10-17)26-22(28)21-19-11-12-27(24(29)31-4-2)15-20(19)33-23(21)25-14-18-6-5-13-32-18/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,26,28)
• InChIKey: PNBMKOVYNPXZIA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.59
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-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3635177) is ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NCc3cccs3)c2C(=O)Nc2ccc(OCC)cc2)C1.

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

The InChIKey is PNBMKOVYNPXZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-3-30-17-9-7-16(8-10-17)26-22(28)21-19-11-12-27(24(29)31-4-2)15-20(19)33-23(21)25-14-18-6-5-13-32-18/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,26,28).

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

ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 485.63 g/mol, XLogP of 5.59, 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-(thiophen-2-ylmethylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3635177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).