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

C13H18BrNO2S — CID 58293804

IUPACethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(Br)sc2CC1CC
InChIInChI=1S/C13H18BrNO2S/c1-3-10-8-11-9(7-12(14)18-11)5-6-15(10)13(16)17-4-2/h7,10H,3-6,8H2,1-2H3
InChIKeyLWSSXOZBYRFFED-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.85
Rot. Bonds2

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

ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 58293804) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID58293804
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Nameethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(Br)sc2CC1CC
InChIInChI=1S/C13H18BrNO2S/c1-3-10-8-11-9(7-12(14)18-11)5-6-15(10)13(16)17-4-2/h7,10H,3-6,8H2,1-2H3
InChIKeyLWSSXOZBYRFFED-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl 2-bromo-4H,5H,6H,7H,8H-thieno[3,2-c]azepine-5-carboxylate
CID 138040895
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
2-(1-Trifluoromethyl-vinyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934025
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 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934306
Ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934510
2-Trifluoromethyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 68475847
Ethyl 2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 90296567
Ethyl 2-bromo-4,5,7,8-tetrahydro-6H-thieno[2,3-d]azepine-6-carboxylate
CID 57354995
Ethyl 5-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 58256114
Ethyl 2-ethylsulfanyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 58256117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 58293804) is ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2cc(Br)sc2CC1CC.
What is the InChIKey of ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is LWSSXOZBYRFFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-3-10-8-11-9(7-12(14)18-11)5-6-15(10)13(16)17-4-2/h7,10H,3-6,8H2,1-2H3.
What are the key properties of ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-7-ethyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58293804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).