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

C26H22N4O2S2 — CID 27374707

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

2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 27374707) has the molecular formula C26H22N4O2S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 27374707
• Molecular Formula: C26H22N4O2S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.12
• IUPAC Name: 2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
• SMILES: O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C26H22N4O2S2/c31-21(27-15-13-18-8-3-1-4-9-18)17-33-26-29-22-20-12-7-14-28-24(20)34-23(22)25(32)30(26)16-19-10-5-2-6-11-19/h1-12,14H,13,15-17H2,(H,27,31)
• InChIKey: XWVVODAVNSJGEE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 27374707) is 2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)NCCc1ccccc1.

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

The InChIKey is XWVVODAVNSJGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S2/c31-21(27-15-13-18-8-3-1-4-9-18)17-33-26-29-22-20-12-7-14-28-24(20)34-23(22)25(32)30(26)16-19-10-5-2-6-11-19/h1-12,14H,13,15-17H2,(H,27,31).

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

2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 486.62 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 27374707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).