tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

C20H20F2N4O2S — CID 155558154

IUPACtert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
InChIInChI=1S/C20H20F2N4O2S/c1-20(2,3)28-19(27)26-7-6-12-15(9-26)29-18-16(12)17(23-10-24-18)25-14-5-4-11(21)8-13(14)22/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24,25)
InChIKeyCPKVWABPQNYDQL-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 155558154) has the molecular formula C20H20F2N4O2S and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
PubChem CID155558154
Molecular FormulaC20H20F2N4O2S
Molecular Weight418.47 g/mol
Exact Mass418.13
IUPAC Nametert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1
InChIInChI=1S/C20H20F2N4O2S/c1-20(2,3)28-19(27)26-7-6-12-15(9-26)29-18-16(12)17(23-10-24-18)25-14-5-4-11(21)8-13(14)22/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24,25)
InChIKeyCPKVWABPQNYDQL-UHFFFAOYSA-N
XLogP5.01
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (CID 155558154) is tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1.
What is the InChIKey of tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The InChIKey is CPKVWABPQNYDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O2S/c1-20(2,3)28-19(27)26-7-6-12-15(9-26)29-18-16(12)17(23-10-24-18)25-14-5-4-11(21)8-13(14)22/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 155558154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).