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

C24H22Cl2N2O3S — CID 135598318

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

ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135598318) has the molecular formula C24H22Cl2N2O3S and a molecular weight of 489.42 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 135598318
• Molecular Formula: C24H22Cl2N2O3S
• Molecular Weight: 489.42 g/mol
• Exact Mass: 488.07
• IUPAC Name: ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(N=Cc2cc(Cl)cc(Cl)c2O)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C24H22Cl2N2O3S/c1-2-31-24(30)21-18-8-9-28(13-15-6-4-3-5-7-15)14-20(18)32-23(21)27-12-16-10-17(25)11-19(26)22(16)29/h3-7,10-12,29H,2,8-9,13-14H2,1H3
• InChIKey: ZTWKYYDDXCYAMG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.42
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 135598318) is ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(N=Cc2cc(Cl)cc(Cl)c2O)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is ZTWKYYDDXCYAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O3S/c1-2-31-24(30)21-18-8-9-28(13-15-6-4-3-5-7-15)14-20(18)32-23(21)27-12-16-10-17(25)11-19(26)22(16)29/h3-7,10-12,29H,2,8-9,13-14H2,1H3.

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

ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 489.42 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135598318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).