ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C28H24Cl2N2O3S — CID 23803833

About ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 23803833) has the molecular formula C28H24Cl2N2O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 23803833
• Molecular Formula: C28H24Cl2N2O3S
• Molecular Weight: 539.48 g/mol
• Exact Mass: 538.09
• IUPAC Name: ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(N=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C28H24Cl2N2O3S/c1-2-34-28(33)26-22-12-13-32(16-18-6-4-3-5-7-18)17-25(22)36-27(26)31-15-20-9-11-24(35-20)21-10-8-19(29)14-23(21)30/h3-11,14-15H,2,12-13,16-17H2,1H3
• InChIKey: RYPISUKINRBIKG-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 55.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 23803833) is ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(N=Cc2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is RYPISUKINRBIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O3S/c1-2-34-28(33)26-22-12-13-32(16-18-6-4-3-5-7-18)17-25(22)36-27(26)31-15-20-9-11-24(35-20)21-10-8-19(29)14-23(21)30/h3-11,14-15H,2,12-13,16-17H2,1H3.

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

ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 539.48 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 23803833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).