6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol

C22H19FN4O4S — CID 91452811

About 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol

6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol (PubChem CID 91452811) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol.

Molecular Properties

• Compound Name: 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
• PubChem CID: 91452811
• Molecular Formula: C22H19FN4O4S
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.11
• IUPAC Name: 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol
• SMILES: CCOc1cc(F)ccc1-c1sc2c(/N=N/Cc3ccc(OC)c(O)c3)ncnc2c1O
• InChI: InChI=1S/C22H19FN4O4S/c1-3-31-17-9-13(23)5-6-14(17)20-19(29)18-21(32-20)22(25-11-24-18)27-26-10-12-4-7-16(30-2)15(28)8-12/h4-9,11,28-29H,3,10H2,1-2H3/b27-26+
• InChIKey: YTVUYWCZIHLWQS-CYYJNZCTSA-N
• XLogP: 5.60
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol?

The IUPAC name of 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol (CID 91452811) is 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol.

What is the SMILES notation for 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol?

The canonical SMILES for 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol is CCOc1cc(F)ccc1-c1sc2c(/N=N/Cc3ccc(OC)c(O)c3)ncnc2c1O.

What is the InChIKey of 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol?

The InChIKey is YTVUYWCZIHLWQS-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-3-31-17-9-13(23)5-6-14(17)20-19(29)18-21(32-20)22(25-11-24-18)27-26-10-12-4-7-16(30-2)15(28)8-12/h4-9,11,28-29H,3,10H2,1-2H3/b27-26+.

What are the key properties of 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol?

6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol has a molecular weight of 454.48 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethoxy-4-fluorophenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyldiazenyl]thieno[3,2-d]pyrimidin-7-ol is sourced from PubChem (CID 91452811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).