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

C11H10BrF3NO2S- — CID 150096237

IUPAC3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESO=C([O-])N1CCc2sc(CC(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C11H11BrF3NO2S/c12-9-6-1-3-16(10(17)18)4-2-7(6)19-8(9)5-11(13,14)15/h1-5H2,(H,17,18)/p-1
InChIKeyDUHGSYJMBAQDOY-UHFFFAOYSA-M
MW357.17 g/mol
LogP2.36
Rot. Bonds1

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

3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 150096237) has the molecular formula C11H10BrF3NO2S- and a molecular weight of 357.17 g/mol. Its IUPAC name is 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Name3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID150096237
Molecular FormulaC11H10BrF3NO2S-
Molecular Weight357.17 g/mol
Exact Mass355.96
IUPAC Name3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESO=C([O-])N1CCc2sc(CC(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C11H11BrF3NO2S/c12-9-6-1-3-16(10(17)18)4-2-7(6)19-8(9)5-11(13,14)15/h1-5H2,(H,17,18)/p-1
InChIKeyDUHGSYJMBAQDOY-UHFFFAOYSA-M
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-2-(2,2,2-trifluoro-ethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
CID 16654939
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-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
3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
CID 69285528
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
2,3-Dibromo-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 58256124
2,3-Dibromo-4-methyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 59302545
Ethyl 3-bromo-7,8-dihydro-4H-thieno[2,3-d]azepine-6(5H)-carboxylate
CID 59302552
Ethyl 3-bromo-2-iodo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68469943
2,3-Dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
CID 70886742

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 150096237) is 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is O=C([O-])N1CCc2sc(CC(F)(F)F)c(Br)c2CC1.
What is the InChIKey of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is DUHGSYJMBAQDOY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11BrF3NO2S/c12-9-6-1-3-16(10(17)18)4-2-7(6)19-8(9)5-11(13,14)15/h1-5H2,(H,17,18)/p-1.
What are the key properties of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 357.17 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 150096237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).