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

C24H18ClN3O2S2 — CID 50769887

About 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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 50769887) has the molecular formula C24H18ClN3O2S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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: 50769887
• Molecular Formula: C24H18ClN3O2S2
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.05
• IUPAC Name: 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: COc1cccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2Cl)c1
• InChI: InChI=1S/C24H18ClN3O2S2/c1-30-17-8-4-6-15(12-17)14-31-24-27-20-18-9-5-11-26-22(18)32-21(20)23(29)28(24)13-16-7-2-3-10-19(16)25/h2-12H,13-14H2,1H3
• InChIKey: LVASOTFCNLXHCN-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50769887) is 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1cccc(CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2Cl)c1.

What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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 LVASOTFCNLXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2S2/c1-30-17-8-4-6-15(12-17)14-31-24-27-20-18-9-5-11-26-22(18)32-21(20)23(29)28(24)13-16-7-2-3-10-19(16)25/h2-12H,13-14H2,1H3.

What are the key properties of 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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 480.01 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)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 50769887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).