4-phenacylsulfanyl-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

C26H21N3O2S2 — CID 94071609

About 4-phenacylsulfanyl-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-phenacylsulfanyl-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 94071609) has the molecular formula C26H21N3O2S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-phenacylsulfanyl-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-phenacylsulfanyl-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: 94071609
• Molecular Formula: C26H21N3O2S2
• Molecular Weight: 471.61 g/mol
• Exact Mass: 471.11
• IUPAC Name: 4-phenacylsulfanyl-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: C[C@H](Cn1c(SCC(=O)c2ccccc2)nc2c(sc3ncccc32)c1=O)c1ccccc1
• InChI: InChI=1S/C26H21N3O2S2/c1-17(18-9-4-2-5-10-18)15-29-25(31)23-22(20-13-8-14-27-24(20)33-23)28-26(29)32-16-21(30)19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3/t17-/m1/s1
• InChIKey: MHVOPXJTRBWOPS-QGZVFWFLSA-N
• XLogP: 5.78
• TPSA: 64.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.61
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-phenacylsulfanyl-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-phenacylsulfanyl-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 94071609) is 4-phenacylsulfanyl-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-phenacylsulfanyl-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-phenacylsulfanyl-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 C[C@H](Cn1c(SCC(=O)c2ccccc2)nc2c(sc3ncccc32)c1=O)c1ccccc1.

What is the InChIKey of 4-phenacylsulfanyl-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 MHVOPXJTRBWOPS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H21N3O2S2/c1-17(18-9-4-2-5-10-18)15-29-25(31)23-22(20-13-8-14-27-24(20)33-23)28-26(29)32-16-21(30)19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3/t17-/m1/s1.

What are the key properties of 4-phenacylsulfanyl-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-phenacylsulfanyl-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 471.61 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenacylsulfanyl-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 94071609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).