ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C13H13BrF3NO3S — CID 67197583

IUPACethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C13H13BrF3NO3S/c1-2-21-12(20)18-5-3-7-8(4-6-18)22-10(9(7)14)11(19)13(15,16)17/h2-6H2,1H3
InChIKeyCBXYLMIMLSBZBU-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.81
Rot. Bonds2

About ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 67197583) has the molecular formula C13H13BrF3NO3S and a molecular weight of 400.22 g/mol. Its IUPAC name is ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID67197583
Molecular FormulaC13H13BrF3NO3S
Molecular Weight400.22 g/mol
Exact Mass398.98
IUPAC Nameethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C13H13BrF3NO3S/c1-2-21-12(20)18-5-3-7-8(4-6-18)22-10(9(7)14)11(19)13(15,16)17/h2-6H2,1H3
InChIKeyCBXYLMIMLSBZBU-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate with MolForge

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Related Compounds

3-Bromo-2-(2,2,2-trifluoro-ethyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66933877
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 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 (5S)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934177
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-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934510
Ethyl 3-bromo-2-(trifluoromethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474085
Ethyl 13-methyl-3-oxo-9-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 91129902
Ethyl 3-bromo-2-(2,2-dimethylpropanoyl)-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 67197583) is ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)c(Br)c2CC1.
What is the InChIKey of ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is CBXYLMIMLSBZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3S/c1-2-21-12(20)18-5-3-7-8(4-6-18)22-10(9(7)14)11(19)13(15,16)17/h2-6H2,1H3.
What are the key properties of ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 400.22 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 67197583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).