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

C22H23N3OS2 — CID 94071518

About 4-butylsulfanyl-5-[(2S)-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-butylsulfanyl-5-[(2S)-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 94071518) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 4-butylsulfanyl-5-[(2S)-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-butylsulfanyl-5-[(2S)-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: 94071518
• Molecular Formula: C22H23N3OS2
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.13
• IUPAC Name: 4-butylsulfanyl-5-[(2S)-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: CCCCSc1nc2c(sc3ncccc32)c(=O)n1C[C@@H](C)c1ccccc1
• InChI: InChI=1S/C22H23N3OS2/c1-3-4-13-27-22-24-18-17-11-8-12-23-20(17)28-19(18)21(26)25(22)14-15(2)16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3/t15-/m1/s1
• InChIKey: QOUWTEZICWNOMO-OAHLLOKOSA-N
• XLogP: 5.70
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-5-[(2S)-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-butylsulfanyl-5-[(2S)-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 94071518) is 4-butylsulfanyl-5-[(2S)-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-butylsulfanyl-5-[(2S)-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-butylsulfanyl-5-[(2S)-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 CCCCSc1nc2c(sc3ncccc32)c(=O)n1C[C@@H](C)c1ccccc1.

What is the InChIKey of 4-butylsulfanyl-5-[(2S)-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 QOUWTEZICWNOMO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-3-4-13-27-22-24-18-17-11-8-12-23-20(17)28-19(18)21(26)25(22)14-15(2)16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3/t15-/m1/s1.

What are the key properties of 4-butylsulfanyl-5-[(2S)-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-butylsulfanyl-5-[(2S)-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 409.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butylsulfanyl-5-[(2S)-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 94071518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).