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

C11H13Br2NO2S — CID 58256124

IUPACethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)c(Br)c2CC1
InChIInChI=1S/C11H13Br2NO2S/c1-2-16-11(15)14-5-3-7-8(4-6-14)17-10(13)9(7)12/h2-6H2,1H3
InChIKeyQVJYTUSZNGTJDX-UHFFFAOYSA-N
MW383.11 g/mol
LogP3.83
Rot. Bonds1

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

ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 58256124) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID58256124
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Nameethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)c(Br)c2CC1
InChIInChI=1S/C11H13Br2NO2S/c1-2-16-11(15)14-5-3-7-8(4-6-14)17-10(13)9(7)12/h2-6H2,1H3
InChIKeyQVJYTUSZNGTJDX-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 53.83
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-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 58256124) is ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(Br)c(Br)c2CC1.
What is the InChIKey of ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is QVJYTUSZNGTJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c1-2-16-11(15)14-5-3-7-8(4-6-14)17-10(13)9(7)12/h2-6H2,1H3.
What are the key properties of ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2,3-dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 383.11 g/mol, XLogP of 3.83, 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-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58256124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).