ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H21ClF2N2O3S — CID 2342299

About ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 2342299) has the molecular formula C24H21ClF2N2O3S and a molecular weight of 490.96 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 2342299
• Molecular Formula: C24H21ClF2N2O3S
• Molecular Weight: 490.96 g/mol
• Exact Mass: 490.09
• IUPAC Name: ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2cc(F)c(F)cc2Cl)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C24H21ClF2N2O3S/c1-2-32-24(31)21-15-8-9-29(12-14-6-4-3-5-7-14)13-20(15)33-23(21)28-22(30)16-10-18(26)19(27)11-17(16)25/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,28,30)
• InChIKey: ACMPJVJNXQFVQA-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.96
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 2342299) is ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(F)c(F)cc2Cl)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is ACMPJVJNXQFVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O3S/c1-2-32-24(31)21-15-8-9-29(12-14-6-4-3-5-7-14)13-20(15)33-23(21)28-22(30)16-10-18(26)19(27)11-17(16)25/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,28,30).

What are the key properties of ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 490.96 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(2-chloro-4,5-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 2342299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).