ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

C24H17F3N4O2S — CID 134138324

About ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate

ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (PubChem CID 134138324) has the molecular formula C24H17F3N4O2S and a molecular weight of 482.49 g/mol. Its IUPAC name is ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
• PubChem CID: 134138324
• Molecular Formula: C24H17F3N4O2S
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.10
• IUPAC Name: ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
• SMILES: CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccccc3C)cc(-c3cccs3)nc21
• InChI: InChI=1S/C24H17F3N4O2S/c1-3-33-23(32)15-11-16-21(29-20(15)24(25,26)27)30-31-18(14-8-5-4-7-13(14)2)12-17(28-22(16)31)19-9-6-10-34-19/h4-12H,3H2,1-2H3
• InChIKey: SVKRDMCIAWYENF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 69.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

The IUPAC name of ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate (CID 134138324) is ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate.

What is the SMILES notation for ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

The canonical SMILES for ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccccc3C)cc(-c3cccs3)nc21.

What is the InChIKey of ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

The InChIKey is SVKRDMCIAWYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2S/c1-3-33-23(32)15-11-16-21(29-20(15)24(25,26)27)30-31-18(14-8-5-4-7-13(14)2)12-17(28-22(16)31)19-9-6-10-34-19/h4-12H,3H2,1-2H3.

What are the key properties of ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate?

ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 134138324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).