2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile

C22H17N5O2S — CID 91144431

About 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile

2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 91144431) has the molecular formula C22H17N5O2S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile
• PubChem CID: 91144431
• Molecular Formula: C22H17N5O2S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.11
• IUPAC Name: 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile
• SMILES: COc1ccc(C/N=N/c2ncnc3c(C)c(-c4ccccc4C#N)sc23)cc1O
• InChI: InChI=1S/C22H17N5O2S/c1-13-19-21(30-20(13)16-6-4-3-5-15(16)10-23)22(25-12-24-19)27-26-11-14-7-8-18(29-2)17(28)9-14/h3-9,12,28H,11H2,1-2H3/b27-26+
• InChIKey: WNDWAICJDDYVOM-CYYJNZCTSA-N
• XLogP: 5.54
• TPSA: 103.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile?

The IUPAC name of 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 91144431) is 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile.

What is the SMILES notation for 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile?

The canonical SMILES for 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile is COc1ccc(C/N=N/c2ncnc3c(C)c(-c4ccccc4C#N)sc23)cc1O.

What is the InChIKey of 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile?

The InChIKey is WNDWAICJDDYVOM-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H17N5O2S/c1-13-19-21(30-20(13)16-6-4-3-5-15(16)10-23)22(25-12-24-19)27-26-11-14-7-8-18(29-2)17(28)9-14/h3-9,12,28H,11H2,1-2H3/b27-26+.

What are the key properties of 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile?

2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 415.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]-7-methylthieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 91144431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).