5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H20FN3O2S2 — CID 50769954

About 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50769954) has the molecular formula C25H20FN3O2S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

• Compound Name: 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 50769954
• Molecular Formula: C25H20FN3O2S2
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.10
• IUPAC Name: 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: CCOc1ccccc1Cn1c(SCc2ccccc2F)nc2c(sc3ncccc32)c1=O
• InChI: InChI=1S/C25H20FN3O2S2/c1-2-31-20-12-6-4-8-16(20)14-29-24(30)22-21(18-10-7-13-27-23(18)33-22)28-25(29)32-15-17-9-3-5-11-19(17)26/h3-13H,2,14-15H2,1H3
• InChIKey: BKQKAKQFSNJICJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The IUPAC name of 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50769954) is 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

What is the SMILES notation for 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The canonical SMILES for 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CCOc1ccccc1Cn1c(SCc2ccccc2F)nc2c(sc3ncccc32)c1=O.

What is the InChIKey of 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The InChIKey is BKQKAKQFSNJICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2S2/c1-2-31-20-12-6-4-8-16(20)14-29-24(30)22-21(18-10-7-13-27-23(18)33-22)28-25(29)32-15-17-9-3-5-11-19(17)26/h3-13H,2,14-15H2,1H3.

What are the key properties of 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 477.59 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-ethoxyphenyl)methyl]-4-[(2-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 50769954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).