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

C12H15Br2NO2S — CID 59302545

IUPACethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)c(Br)c2C(C)C1
InChIInChI=1S/C12H15Br2NO2S/c1-3-17-12(16)15-5-4-8-9(7(2)6-15)10(13)11(14)18-8/h7H,3-6H2,1-2H3
InChIKeyNOKVWZFNKNBPES-UHFFFAOYSA-N
MW397.13 g/mol
LogP4.39
Rot. Bonds1

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

ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 59302545) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID59302545
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Nameethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)c(Br)c2C(C)C1
InChIInChI=1S/C12H15Br2NO2S/c1-3-17-12(16)15-5-4-8-9(7(2)6-15)10(13)11(14)18-8/h7H,3-6H2,1-2H3
InChIKeyNOKVWZFNKNBPES-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 59302545) is ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(Br)c(Br)c2C(C)C1.
What is the InChIKey of ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is NOKVWZFNKNBPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-3-17-12(16)15-5-4-8-9(7(2)6-15)10(13)11(14)18-8/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 397.13 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 59302545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).