4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile

C25H18N6OS — CID 146000152

About 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile

4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile (PubChem CID 146000152) has the molecular formula C25H18N6OS and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile
• PubChem CID: 146000152
• Molecular Formula: C25H18N6OS
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.13
• IUPAC Name: 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(N/N=C/c2ccc(C#N)cc2)nc2ccsc12
• InChI: InChI=1S/C25H18N6OS/c1-16-12-20(4-3-10-26)13-17(2)22(16)32-24-23-21(9-11-33-23)29-25(30-24)31-28-15-19-7-5-18(14-27)6-8-19/h3-9,11-13,15H,1-2H3,(H,29,30,31)/b4-3+,28-15+
• InChIKey: HANWHXLBGBLWIP-SUVKQGKFSA-N
• XLogP: 5.95
• TPSA: 106.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?

The IUPAC name of 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile (CID 146000152) is 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile.

What is the SMILES notation for 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?

The canonical SMILES for 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(N/N=C/c2ccc(C#N)cc2)nc2ccsc12.

What is the InChIKey of 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?

The InChIKey is HANWHXLBGBLWIP-SUVKQGKFSA-N. The full InChI is InChI=1S/C25H18N6OS/c1-16-12-20(4-3-10-26)13-17(2)22(16)32-24-23-21(9-11-33-23)29-25(30-24)31-28-15-19-7-5-18(14-27)6-8-19/h3-9,11-13,15H,1-2H3,(H,29,30,31)/b4-3+,28-15+.

What are the key properties of 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?

4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile has a molecular weight of 450.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]thieno[3,2-d]pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile is sourced from PubChem (CID 146000152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).