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

C31H28Cl2N2O3S — CID 23745593

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

ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 23745593) has the molecular formula C31H28Cl2N2O3S and a molecular weight of 579.55 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 23745593
• Molecular Formula: C31H28Cl2N2O3S
• Molecular Weight: 579.55 g/mol
• Exact Mass: 578.12
• IUPAC Name: ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(N=Cc2ccccc2OCc2ccc(Cl)cc2Cl)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C31H28Cl2N2O3S/c1-2-37-31(36)29-25-14-15-35(18-21-8-4-3-5-9-21)19-28(25)39-30(29)34-17-22-10-6-7-11-27(22)38-20-23-12-13-24(32)16-26(23)33/h3-13,16-17H,2,14-15,18-20H2,1H3
• InChIKey: AAAHWSNQYZCARJ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 51.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	8.12
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-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 23745593) is ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(N=Cc2ccccc2OCc2ccc(Cl)cc2Cl)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is AAAHWSNQYZCARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N2O3S/c1-2-37-31(36)29-25-14-15-35(18-21-8-4-3-5-9-21)19-28(25)39-30(29)34-17-22-10-6-7-11-27(22)38-20-23-12-13-24(32)16-26(23)33/h3-13,16-17H,2,14-15,18-20H2,1H3.

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

ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 579.55 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 23745593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).