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

C14H15BrF3NO3S — CID 66934317

IUPACethyl 3-bromo-4-methyl-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)c2C(C)C1
InChIInChI=1S/C14H15BrF3NO3S/c1-3-22-13(21)19-5-4-8-9(7(2)6-19)10(15)11(23-8)12(20)14(16,17)18/h7H,3-6H2,1-2H3
InChIKeyLUPCKMFDVFSRIJ-UHFFFAOYSA-N
MW414.24 g/mol
LogP4.37
Rot. Bonds2

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

ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934317) has the molecular formula C14H15BrF3NO3S and a molecular weight of 414.24 g/mol. Its IUPAC name is ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934317
Molecular FormulaC14H15BrF3NO3S
Molecular Weight414.24 g/mol
Exact Mass412.99
IUPAC Nameethyl 3-bromo-4-methyl-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)c2C(C)C1
InChIInChI=1S/C14H15BrF3NO3S/c1-3-22-13(21)19-5-4-8-9(7(2)6-19)10(15)11(23-8)12(20)14(16,17)18/h7H,3-6H2,1-2H3
InChIKeyLUPCKMFDVFSRIJ-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934317) is ethyl 3-bromo-4-methyl-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-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-4-methyl-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)c2C(C)C1.
What is the InChIKey of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is LUPCKMFDVFSRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO3S/c1-3-22-13(21)19-5-4-8-9(7(2)6-19)10(15)11(23-8)12(20)14(16,17)18/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 414.24 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).