6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C23H20BrN3O2S — CID 135446574

About 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 135446574) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• PubChem CID: 135446574
• Molecular Formula: C23H20BrN3O2S
• Molecular Weight: 482.40 g/mol
• Exact Mass: 481.05
• IUPAC Name: 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• SMILES: COc1cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc(Br)c1O
• InChI: InChI=1S/C23H20BrN3O2S/c1-29-20-10-16(9-19(24)22(20)28)12-26-23-18(11-25)17-7-8-27(14-21(17)30-23)13-15-5-3-2-4-6-15/h2-6,9-10,12,28H,7-8,13-14H2,1H3/b26-12+
• InChIKey: GGCGZVAYUAHMAZ-RPPGKUMJSA-N
• XLogP: 5.41
• TPSA: 68.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.40
LogP ≤ 5	5.41
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 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The IUPAC name of 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 135446574) is 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

What is the SMILES notation for 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The canonical SMILES for 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is COc1cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc(Br)c1O.

What is the InChIKey of 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The InChIKey is GGCGZVAYUAHMAZ-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-29-20-10-16(9-19(24)22(20)28)12-26-23-18(11-25)17-7-8-27(14-21(17)30-23)13-15-5-3-2-4-6-15/h2-6,9-10,12,28H,7-8,13-14H2,1H3/b26-12+.

What are the key properties of 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 482.40 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 135446574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).