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-(2,4-difluorophenyl)acetamide

C24H16F2N4O2S2 — CID 50771031

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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)acetamide (PubChem CID 50771031) has the molecular formula C24H16F2N4O2S2 and a molecular weight of 494.55 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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)acetamide
• PubChem CID: 50771031
• Molecular Formula: C24H16F2N4O2S2
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.07
• 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-(2,4-difluorophenyl)acetamide
• SMILES: O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)Nc1ccc(F)cc1F
• InChI: InChI=1S/C24H16F2N4O2S2/c25-15-8-9-18(17(26)11-15)28-19(31)13-33-24-29-20-16-7-4-10-27-22(16)34-21(20)23(32)30(24)12-14-5-2-1-3-6-14/h1-11H,12-13H2,(H,28,31)
• InChIKey: FAKUSRNMSBWIJJ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	5.06
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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)acetamide (CID 50771031) 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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)acetamide is O=C(CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccccc1)Nc1ccc(F)cc1F.

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-(2,4-difluorophenyl)acetamide?

The InChIKey is FAKUSRNMSBWIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O2S2/c25-15-8-9-18(17(26)11-15)28-19(31)13-33-24-29-20-16-7-4-10-27-22(16)34-21(20)23(32)30(24)12-14-5-2-1-3-6-14/h1-11H,12-13H2,(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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)acetamide has a molecular weight of 494.55 g/mol, XLogP of 5.06, 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-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 50771031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).