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

C20H21FN4O2S — CID 155565921

IUPACtert-butyl 3-(3-fluoroanilino)-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(Nc4cccc(F)c4)c23)C1
InChIInChI=1S/C20H21FN4O2S/c1-20(2,3)27-19(26)25-8-7-14-15(10-25)28-18-16(14)17(22-11-23-18)24-13-6-4-5-12(21)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,24)
InChIKeyGWMCQFOBQBLDST-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.87
Rot. Bonds2

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

tert-butyl 3-(3-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 155565921) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 3-(3-fluoroanilino)-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-(3-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
PubChem CID155565921
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Nametert-butyl 3-(3-fluoroanilino)-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(Nc4cccc(F)c4)c23)C1
InChIInChI=1S/C20H21FN4O2S/c1-20(2,3)27-19(26)25-8-7-14-15(10-25)28-18-16(14)17(22-11-23-18)24-13-6-4-5-12(21)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,24)
InChIKeyGWMCQFOBQBLDST-UHFFFAOYSA-N
XLogP4.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluoroanilino)-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-(3-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (CID 155565921) is tert-butyl 3-(3-fluoroanilino)-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-(3-fluoroanilino)-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-(3-fluoroanilino)-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(Nc4cccc(F)c4)c23)C1.
What is the InChIKey of tert-butyl 3-(3-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The InChIKey is GWMCQFOBQBLDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-20(2,3)27-19(26)25-8-7-14-15(10-25)28-18-16(14)17(22-11-23-18)24-13-6-4-5-12(21)9-13/h4-6,9,11H,7-8,10H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 3-(3-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
tert-butyl 3-(3-fluoroanilino)-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 400.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluoroanilino)-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 155565921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).