2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C26H23F9N2O2S — CID 11614115

About 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11614115) has the molecular formula C26H23F9N2O2S and a molecular weight of 598.53 g/mol. Its IUPAC name is 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 11614115
• Molecular Formula: C26H23F9N2O2S
• Molecular Weight: 598.53 g/mol
• Exact Mass: 598.13
• IUPAC Name: 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCC1CC(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCSC
• InChI: InChI=1S/C26H23F9N2O2S/c1-3-18-12-19(21(13-36)14-8-16(25(30,31)32)10-17(9-14)26(33,34)35)20-11-15(24(27,28)29)4-5-22(20)37(18)23(38)39-6-7-40-2/h4-5,8-11,18-19,21H,3,6-7,12H2,1-2H3
• InChIKey: XBWZEPCTPZUCJB-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 53.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.53
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11614115) is 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCC1CC(C(C#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)ccc2N1C(=O)OCCSC.

What is the InChIKey of 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is XBWZEPCTPZUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F9N2O2S/c1-3-18-12-19(21(13-36)14-8-16(25(30,31)32)10-17(9-14)26(33,34)35)20-11-15(24(27,28)29)4-5-22(20)37(18)23(38)39-6-7-40-2/h4-5,8-11,18-19,21H,3,6-7,12H2,1-2H3.

What are the key properties of 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 598.53 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11614115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).