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

C15H16F3NO3S — CID 66934177

IUPACethyl (5S)-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)C[C@H]3C(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/t9-/m1/s1
InChIKeyCTVYXIJWWHIZED-SECBINFHSA-N
MW347.36 g/mol
LogP3.54
Rot. Bonds1

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

ethyl (5S)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (PubChem CID 66934177) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl (5S)-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 (5S)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
PubChem CID66934177
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Nameethyl (5S)-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)C[C@H]3C(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/t9-/m1/s1
InChIKeyCTVYXIJWWHIZED-SECBINFHSA-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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Related Compounds

Ethyl 3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934140
ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934141
Ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934154
Ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934175
ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934176
Ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934179
ethyl (7R)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934180
2-(2,2,2-Trifluoro-acetyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934262
Ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934317
Ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934398
ethyl (5R)-3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934399
ethyl (5S)-3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934400

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-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 (5S)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (CID 66934177) is ethyl (5S)-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 (5S)-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 (5S)-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)C[C@H]3C(F)(F)F.
What is the InChIKey of ethyl (5S)-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-SECBINFHSA-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/t9-/m1/s1.
What are the key properties of ethyl (5S)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
ethyl (5S)-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 (5S)-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 66934177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).