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-chloro-4-methylphenyl)acetamide

C25H19ClN4O2S2 — CID 50771013

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-chloro-4-methylphenyl)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-chloro-4-methylphenyl)acetamide (PubChem CID 50771013) has the molecular formula C25H19ClN4O2S2 and a molecular weight of 507.04 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-chloro-4-methylphenyl)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-chloro-4-methylphenyl)acetamide
• PubChem CID: 50771013
• Molecular Formula: C25H19ClN4O2S2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.06
• 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-chloro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c(Cl)c1
• InChI: InChI=1S/C25H19ClN4O2S2/c1-15-9-10-19(18(26)12-15)28-20(31)14-33-25-29-21-17-8-5-11-27-23(17)34-22(21)24(32)30(25)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,28,31)
• InChIKey: IEGRISSCKBHIMH-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	5.75
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-chloro-4-methylphenyl)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-chloro-4-methylphenyl)acetamide (CID 50771013) 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-chloro-4-methylphenyl)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-chloro-4-methylphenyl)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-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3c(sc4ncccc43)c(=O)n2Cc2ccccc2)c(Cl)c1.

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-chloro-4-methylphenyl)acetamide?

The InChIKey is IEGRISSCKBHIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S2/c1-15-9-10-19(18(26)12-15)28-20(31)14-33-25-29-21-17-8-5-11-27-23(17)34-22(21)24(32)30(25)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,28,31).

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-chloro-4-methylphenyl)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-chloro-4-methylphenyl)acetamide has a molecular weight of 507.04 g/mol, XLogP of 5.75, 6 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-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 50771013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).