7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid

C27H35F3N2O11S4 — CID 155765052

About 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid

7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid (PubChem CID 155765052) has the molecular formula C27H35F3N2O11S4 and a molecular weight of 748.84 g/mol. Its IUPAC name is 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid.

Molecular Properties

• Compound Name: 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid
• PubChem CID: 155765052
• Molecular Formula: C27H35F3N2O11S4
• Molecular Weight: 748.84 g/mol
• Exact Mass: 748.11
• IUPAC Name: 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid
• SMILES: COCCOC(=O)C(C)(CC(C)(CSC(=S)c1ccccc1)C(=O)OCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C#N)CCC(=O)O
• InChI: InChI=1S/C27H35F3N2O11S4/c1-24(18-45-21(44)19-8-6-5-7-9-19,22(35)43-14-15-46(37,38)32-47(39,40)27(28,29)30)16-26(3,23(36)42-13-12-41-4)25(2,17-31)11-10-20(33)34/h5-9,32H,10-16,18H2,1-4H3,(H,33,34)
• InChIKey: XUEOARMKDDINNJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 203.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.84
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid?

The IUPAC name of 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid (CID 155765052) is 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid.

What is the SMILES notation for 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid?

The canonical SMILES for 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid is COCCOC(=O)C(C)(CC(C)(CSC(=S)c1ccccc1)C(=O)OCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C#N)CCC(=O)O.

What is the InChIKey of 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid?

The InChIKey is XUEOARMKDDINNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O11S4/c1-24(18-45-21(44)19-8-6-5-7-9-19,22(35)43-14-15-46(37,38)32-47(39,40)27(28,29)30)16-26(3,23(36)42-13-12-41-4)25(2,17-31)11-10-20(33)34/h5-9,32H,10-16,18H2,1-4H3,(H,33,34).

What are the key properties of 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid?

7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid has a molecular weight of 748.84 g/mol, XLogP of 3.39, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenecarbonothioylsulfanylmethyl)-4-cyano-5-(2-methoxyethoxycarbonyl)-4,5,7-trimethyl-8-oxo-8-[2-(trifluoromethylsulfonylsulfamoyl)ethoxy]octanoic acid is sourced from PubChem (CID 155765052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).