ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

C15H16F3NO3S — CID 66934175

IUPACethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2CC1)C(=O)CC3C(F)(F)F
InChIInChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-5-3-8-11(4-6-19)23-13-9(15(16,17)18)7-10(20)12(8)13/h9H,2-7H2,1H3
InChIKeyCTVYXIJWWHIZED-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.54
Rot. Bonds1

About ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (PubChem CID 66934175) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
PubChem CID66934175
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Nameethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2CC1)C(=O)CC3C(F)(F)F
InChIInChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-5-3-8-11(4-6-19)23-13-9(15(16,17)18)7-10(20)12(8)13/h9H,2-7H2,1H3
InChIKeyCTVYXIJWWHIZED-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The IUPAC name of ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (CID 66934175) is ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.
What is the SMILES notation for ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The canonical SMILES for ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is CCOC(=O)N1CCc2sc3c(c2CC1)C(=O)CC3C(F)(F)F.
What is the InChIKey of ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The InChIKey is CTVYXIJWWHIZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-2-22-14(21)19-5-3-8-11(4-6-19)23-13-9(15(16,17)18)7-10(20)12(8)13/h9H,2-7H2,1H3.
What are the key properties of ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is sourced from PubChem (CID 66934175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).