2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide

C25H18ClF3N4O3S2 — CID 46506624

About 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide

2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 46506624) has the molecular formula C25H18ClF3N4O3S2 and a molecular weight of 579.03 g/mol. Its IUPAC name is 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 46506624
• Molecular Formula: C25H18ClF3N4O3S2
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.05
• IUPAC Name: 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• SMILES: CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4F)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1
• InChI: InChI=1S/C25H18ClF3N4O3S2/c1-12(34)32-7-6-15-20(10-32)38-23-22(15)24(36)33(14-3-4-17(28)16(26)9-14)25(31-23)37-11-21(35)30-19-5-2-13(27)8-18(19)29/h2-5,8-9H,6-7,10-11H2,1H3,(H,30,35)
• InChIKey: NAEXNLDYAUJPLA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

The IUPAC name of 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 46506624) is 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

What is the SMILES notation for 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

The canonical SMILES for 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(F)cc4F)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1.

What is the InChIKey of 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

The InChIKey is NAEXNLDYAUJPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O3S2/c1-12(34)32-7-6-15-20(10-32)38-23-22(15)24(36)33(14-3-4-17(28)16(26)9-14)25(31-23)37-11-21(35)30-19-5-2-13(27)8-18(19)29/h2-5,8-9H,6-7,10-11H2,1H3,(H,30,35).

What are the key properties of 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?

2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 579.03 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-acetyl-4-(3-chloro-4-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 46506624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).