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

C12H16BrNO2S — CID 58945257

IUPACethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)cc2C(C)C1
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)14-5-4-10-9(8(2)7-14)6-11(13)17-10/h6,8H,3-5,7H2,1-2H3
InChIKeyOQYAFLAWYGQXFG-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.63
Rot. Bonds1

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

ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 58945257) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID58945257
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nameethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(Br)cc2C(C)C1
InChIInChI=1S/C12H16BrNO2S/c1-3-16-12(15)14-5-4-10-9(8(2)7-14)6-11(13)17-10/h6,8H,3-5,7H2,1-2H3
InChIKeyOQYAFLAWYGQXFG-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.63
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-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 58945257) is ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(Br)cc2C(C)C1.
What is the InChIKey of ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is OQYAFLAWYGQXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-3-16-12(15)14-5-4-10-9(8(2)7-14)6-11(13)17-10/h6,8H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-bromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 318.24 g/mol, XLogP of 3.63, 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-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 58945257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).