ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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

C24H15F5N4O3S — CID 134135941

About ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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-(2,6-difluoro-4-methoxyphenyl)-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 134135941) has the molecular formula C24H15F5N4O3S and a molecular weight of 534.47 g/mol. Its IUPAC name is ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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-(2,6-difluoro-4-methoxyphenyl)-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: 134135941
• Molecular Formula: C24H15F5N4O3S
• Molecular Weight: 534.47 g/mol
• Exact Mass: 534.08
• IUPAC Name: ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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(-c3c(F)cc(OC)cc3F)cc(-c3cccs3)nc21
• InChI: InChI=1S/C24H15F5N4O3S/c1-3-36-23(34)12-9-13-21(31-20(12)24(27,28)29)32-33-17(19-14(25)7-11(35-2)8-15(19)26)10-16(30-22(13)33)18-5-4-6-37-18/h4-10H,3H2,1-2H3
• InChIKey: HLECUTCXKYIANY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 78.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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-(2,6-difluoro-4-methoxyphenyl)-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 134135941) is ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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-(2,6-difluoro-4-methoxyphenyl)-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-(2,6-difluoro-4-methoxyphenyl)-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(-c3c(F)cc(OC)cc3F)cc(-c3cccs3)nc21.

What is the InChIKey of ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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 HLECUTCXKYIANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N4O3S/c1-3-36-23(34)12-9-13-21(31-20(12)24(27,28)29)32-33-17(19-14(25)7-11(35-2)8-15(19)26)10-16(30-22(13)33)18-5-4-6-37-18/h4-10H,3H2,1-2H3.

What are the key properties of ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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-(2,6-difluoro-4-methoxyphenyl)-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 534.47 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(2,6-difluoro-4-methoxyphenyl)-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 134135941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).