5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol

C23H21FN4O3S — CID 91300419

About 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol

5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol (PubChem CID 91300419) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
• PubChem CID: 91300419
• Molecular Formula: C23H21FN4O3S
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.13
• IUPAC Name: 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol
• SMILES: CCOc1cc(F)ccc1-c1sc2c(/N=N/Cc3ccc(OC)c(O)c3)ncnc2c1C
• InChI: InChI=1S/C23H21FN4O3S/c1-4-31-19-10-15(24)6-7-16(19)21-13(2)20-22(32-21)23(26-12-25-20)28-27-11-14-5-8-18(30-3)17(29)9-14/h5-10,12,29H,4,11H2,1-3H3/b28-27+
• InChIKey: ZHNSZIGHHYBCRS-BYYHNAKLSA-N
• XLogP: 6.20
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	6.20
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 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol?

The IUPAC name of 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol (CID 91300419) is 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol.

What is the SMILES notation for 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol?

The canonical SMILES for 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol is CCOc1cc(F)ccc1-c1sc2c(/N=N/Cc3ccc(OC)c(O)c3)ncnc2c1C.

What is the InChIKey of 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol?

The InChIKey is ZHNSZIGHHYBCRS-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-4-31-19-10-15(24)6-7-16(19)21-13(2)20-22(32-21)23(26-12-25-20)28-27-11-14-5-8-18(30-3)17(29)9-14/h5-10,12,29H,4,11H2,1-3H3/b28-27+.

What are the key properties of 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol?

5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol has a molecular weight of 452.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[6-(2-ethoxy-4-fluorophenyl)-7-methylthieno[3,2-d]pyrimidin-4-yl]diazenyl]methyl]-2-methoxyphenol is sourced from PubChem (CID 91300419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).