tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate

C13H18BrNO2S — CID 138040895

IUPACtert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2sc(Br)cc2C1
InChIInChI=1S/C13H18BrNO2S/c1-13(2,3)17-12(16)15-6-4-5-10-9(8-15)7-11(14)18-10/h7H,4-6,8H2,1-3H3
InChIKeyNICKSXKGRYQRJX-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.19
Rot. Bonds

About tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate

tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate (PubChem CID 138040895) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate
PubChem CID138040895
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Nametert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2sc(Br)cc2C1
InChIInChI=1S/C13H18BrNO2S/c1-13(2,3)17-12(16)15-6-4-5-10-9(8-15)7-11(14)18-10/h7H,4-6,8H2,1-3H3
InChIKeyNICKSXKGRYQRJX-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-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

tert-butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 19365864
Tert-butyl 2-fluoro-4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
CID 156193308
Tert-butyl 2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate
CID 156193337
tert-butyl 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
CID 17389889
7-(5-Bromo-2-thienyl)-4-tert-butoxycarbonylperhydro-1,4-thiazepine
CID 22276386
tert-Butyl 4H,5H,6H,7H,8H-thieno[2,3-d]azepine-6-carboxylate
CID 57354994
Ethyl 2-bromo-4,5,7,8-tetrahydro-6H-thieno[2,3-d]azepine-6-carboxylate
CID 57354995
Tert-butyl 4,5,6,8-tetrahydrothieno[2,3-c]azepine-7-carboxylate
CID 58157792
2-Bromo-3-methyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 58256118
ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate
CID 58293752
ethyl 5,6-dihydro-4H-thieno[2,3-c]azepine-7(8H)-carboxylate
CID 58293757
ethyl 2-bromo-7,8-dihydro-4H-thieno[3,2-c]azepine-5-carboxylate
CID 58293758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate?
The IUPAC name of tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate (CID 138040895) is tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCc2sc(Br)cc2C1.
What is the InChIKey of tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate?
The InChIKey is NICKSXKGRYQRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-13(2,3)17-12(16)15-6-4-5-10-9(8-15)7-11(14)18-10/h7H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate?
tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-4,6,7,8-tetrahydrothieno[3,2-c]azepine-5-carboxylate is sourced from PubChem (CID 138040895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).