6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile

C25H19N7OS — CID 11583533

About 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile

6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 11583533) has the molecular formula C25H19N7OS and a molecular weight of 465.54 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 11583533
• Molecular Formula: C25H19N7OS
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.14
• IUPAC Name: 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CCOc1ccccc1-c1sc2c(N/N=C/c3ccc(-n4ccnc4)cc3)ncnc2c1C#N
• InChI: InChI=1S/C25H19N7OS/c1-2-33-21-6-4-3-5-19(21)23-20(13-26)22-24(34-23)25(29-15-28-22)31-30-14-17-7-9-18(10-8-17)32-12-11-27-16-32/h3-12,14-16H,2H2,1H3,(H,28,29,31)/b30-14+
• InChIKey: JXKAYSFYBQCGTP-AMVVHIIESA-N
• XLogP: 5.26
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile (CID 11583533) is 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile is CCOc1ccccc1-c1sc2c(N/N=C/c3ccc(-n4ccnc4)cc3)ncnc2c1C#N.

What is the InChIKey of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is JXKAYSFYBQCGTP-AMVVHIIESA-N. The full InChI is InChI=1S/C25H19N7OS/c1-2-33-21-6-4-3-5-19(21)23-20(13-26)22-24(34-23)25(29-15-28-22)31-30-14-17-7-9-18(10-8-17)32-12-11-27-16-32/h3-12,14-16H,2H2,1H3,(H,28,29,31)/b30-14+.

What are the key properties of 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile?

6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 465.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxyphenyl)-4-[(2E)-2-[(4-imidazol-1-ylphenyl)methylidene]hydrazinyl]thieno[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 11583533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).