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

C13H15BrF3NO2S — CID 66933877

IUPACethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(CC(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C13H15BrF3NO2S/c1-2-20-12(19)18-5-3-8-9(4-6-18)21-10(11(8)14)7-13(15,16)17/h2-7H2,1H3
InChIKeyRDCCNTTZYCTQSP-UHFFFAOYSA-N
MW386.23 g/mol
LogP4.17
Rot. Bonds2

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

ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66933877) has the molecular formula C13H15BrF3NO2S and a molecular weight of 386.23 g/mol. Its IUPAC name is ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66933877
Molecular FormulaC13H15BrF3NO2S
Molecular Weight386.23 g/mol
Exact Mass385.00
IUPAC Nameethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(CC(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C13H15BrF3NO2S/c1-2-20-12(19)18-5-3-8-9(4-6-18)21-10(11(8)14)7-13(15,16)17/h2-7H2,1H3
InChIKeyRDCCNTTZYCTQSP-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66933877) is ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(CC(F)(F)F)c(Br)c2CC1.
What is the InChIKey of ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is RDCCNTTZYCTQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2S/c1-2-20-12(19)18-5-3-8-9(4-6-18)21-10(11(8)14)7-13(15,16)17/h2-7H2,1H3.
What are the key properties of ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 386.23 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66933877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).