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

C25H20ClN3OS2 — CID 94071496

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

4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 94071496) has the molecular formula C25H20ClN3OS2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-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: 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 94071496
• Molecular Formula: C25H20ClN3OS2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.07
• IUPAC Name: 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: C[C@@H](Cn1c(SCc2ccc(Cl)cc2)nc2c(sc3ncccc32)c1=O)c1ccccc1
• InChI: InChI=1S/C25H20ClN3OS2/c1-16(18-6-3-2-4-7-18)14-29-24(30)22-21(20-8-5-13-27-23(20)32-22)28-25(29)31-15-17-9-11-19(26)12-10-17/h2-13,16H,14-15H2,1H3/t16-/m0/s1
• InChIKey: ZIZAPLFVTRTODK-INIZCTEOSA-N
• XLogP: 6.76
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.04
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-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 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 94071496) is 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-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 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-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 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is C[C@@H](Cn1c(SCc2ccc(Cl)cc2)nc2c(sc3ncccc32)c1=O)c1ccccc1.

What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-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 ZIZAPLFVTRTODK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20ClN3OS2/c1-16(18-6-3-2-4-7-18)14-29-24(30)22-21(20-8-5-13-27-23(20)32-22)28-25(29)31-15-17-9-11-19(26)12-10-17/h2-13,16H,14-15H2,1H3/t16-/m0/s1.

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

4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-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 478.04 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methylsulfanyl]-5-[(2R)-2-phenylpropyl]-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 94071496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).