2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide

C26H22N4O2S2 — CID 94071429

About 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide

2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide (PubChem CID 94071429) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 94071429
• Molecular Formula: C26H22N4O2S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide
• SMILES: C[C@@H](Cn1c(SCC(=O)Nc2ccccc2)nc2c(sc3ncccc32)c1=O)c1ccccc1
• InChI: InChI=1S/C26H22N4O2S2/c1-17(18-9-4-2-5-10-18)15-30-25(32)23-22(20-13-8-14-27-24(20)34-23)29-26(30)33-16-21(31)28-19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3,(H,28,31)/t17-/m0/s1
• InChIKey: YNZAJYNJEUZMLI-KRWDZBQOSA-N
• XLogP: 5.54
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide (CID 94071429) is 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide.

What is the SMILES notation for 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide?

The canonical SMILES for 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide is C[C@@H](Cn1c(SCC(=O)Nc2ccccc2)nc2c(sc3ncccc32)c1=O)c1ccccc1.

What is the InChIKey of 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide?

The InChIKey is YNZAJYNJEUZMLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c1-17(18-9-4-2-5-10-18)15-30-25(32)23-22(20-13-8-14-27-24(20)34-23)29-26(30)33-16-21(31)28-19-11-6-3-7-12-19/h2-14,17H,15-16H2,1H3,(H,28,31)/t17-/m0/s1.

What are the key properties of 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide?

2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 486.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-oxo-5-[(2R)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 94071429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).