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

C29H34N2O4S — CID 4132520

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

ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4132520) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4132520
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C29H34N2O4S/c1-3-5-9-18-35-23-14-12-22(13-15-23)27(32)30-28-26(29(33)34-4-2)24-16-17-31(20-25(24)36-28)19-21-10-7-6-8-11-21/h6-8,10-15H,3-5,9,16-20H2,1-2H3,(H,30,32)
• InChIKey: BYANJFLWQBHBQD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4132520) is ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is BYANJFLWQBHBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-3-5-9-18-35-23-14-12-22(13-15-23)27(32)30-28-26(29(33)34-4-2)24-16-17-31(20-25(24)36-28)19-21-10-7-6-8-11-21/h6-8,10-15H,3-5,9,16-20H2,1-2H3,(H,30,32).

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

ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 506.67 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(4-pentoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4132520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).