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

C11H14BrNO2S — CID 57354995

IUPACethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(Br)sc2CC1
InChIInChI=1S/C11H14BrNO2S/c1-2-15-11(14)13-5-3-8-7-10(12)16-9(8)4-6-13/h7H,2-6H2,1H3
InChIKeyABWSXVCMJIERLD-UHFFFAOYSA-N
MW304.21 g/mol
LogP3.07
Rot. Bonds1

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

ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 57354995) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID57354995
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Nameethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(Br)sc2CC1
InChIInChI=1S/C11H14BrNO2S/c1-2-15-11(14)13-5-3-8-7-10(12)16-9(8)4-6-13/h7H,2-6H2,1H3
InChIKeyABWSXVCMJIERLD-UHFFFAOYSA-N
XLogP3.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 57354995) is ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2cc(Br)sc2CC1.
What is the InChIKey of ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is ABWSXVCMJIERLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-2-15-11(14)13-5-3-8-7-10(12)16-9(8)4-6-13/h7H,2-6H2,1H3.
What are the key properties of ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 304.21 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 57354995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).