ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate

C13H18BrNO2S — CID 58293752

IUPACethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)cc2C(C)(C)C1
InChIInChI=1S/C13H18BrNO2S/c1-4-17-12(16)15-6-5-10-9(7-11(14)18-10)13(2,3)8-15/h7H,4-6,8H2,1-3H3
InChIKeyBPZVLELEADAJMK-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.80
Rot. Bonds1

About ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate

ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate (PubChem CID 58293752) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate
PubChem CID58293752
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Nameethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)cc2C(C)(C)C1
InChIInChI=1S/C13H18BrNO2S/c1-4-17-12(16)15-6-5-10-9(7-11(14)18-10)13(2,3)8-15/h7H,4-6,8H2,1-3H3
InChIKeyBPZVLELEADAJMK-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate (CID 58293752) is ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(Br)cc2C(C)(C)C1.
What is the InChIKey of ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate?
The InChIKey is BPZVLELEADAJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-4-17-12(16)15-6-5-10-9(7-11(14)18-10)13(2,3)8-15/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate?
ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4,4-dimethyl-7,8-dihydro-5H-thieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58293752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).