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

C14H17BrF3NO2S — CID 66934510

IUPACethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(CC(F)(F)F)c(Br)c2C(C)C1
InChIInChI=1S/C14H17BrF3NO2S/c1-3-21-13(20)19-5-4-9-11(8(2)7-19)12(15)10(22-9)6-14(16,17)18/h8H,3-7H2,1-2H3
InChIKeyOIGFHXVXSLDPHP-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.73
Rot. Bonds2

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

ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934510) has the molecular formula C14H17BrF3NO2S and a molecular weight of 400.26 g/mol. Its IUPAC name is ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934510
Molecular FormulaC14H17BrF3NO2S
Molecular Weight400.26 g/mol
Exact Mass399.01
IUPAC Nameethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(CC(F)(F)F)c(Br)c2C(C)C1
InChIInChI=1S/C14H17BrF3NO2S/c1-3-21-13(20)19-5-4-9-11(8(2)7-19)12(15)10(22-9)6-14(16,17)18/h8H,3-7H2,1-2H3
InChIKeyOIGFHXVXSLDPHP-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-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-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
Ethyl 2-(1,1,1-trifluoropropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934183
ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934185
Ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934317
4-Methyl-1-trifluoromethyl-2,3,4,5,7,8-hexahydro-1H-9-thia-6-aza-cyclopenta[a]azulene-6-carboxylic acid ethyl ester
CID 66934433
3-Bromo-2-(2,2,2-trifluoro-acetyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 67197583
Ethyl 3-bromo-2-(trifluoromethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474085
3-Bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 150096237
3-Bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
CID 150096238
2-Bromo-3-methyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 58256118

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934510) is ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(CC(F)(F)F)c(Br)c2C(C)C1.
What is the InChIKey of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is OIGFHXVXSLDPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2S/c1-3-21-13(20)19-5-4-9-11(8(2)7-19)12(15)10(22-9)6-14(16,17)18/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 400.26 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).