ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C14H16F3NO2S — CID 66934025

IUPACethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESC=C(c1cc2c(s1)CCN(C(=O)OCC)CC2)C(F)(F)F
InChIInChI=1S/C14H16F3NO2S/c1-3-20-13(19)18-6-4-10-8-12(9(2)14(15,16)17)21-11(10)5-7-18/h8H,2-7H2,1H3
InChIKeyLNXCWUNRUKZYBN-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.88
Rot. Bonds2

About ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934025) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934025
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESC=C(c1cc2c(s1)CCN(C(=O)OCC)CC2)C(F)(F)F
InChIInChI=1S/C14H16F3NO2S/c1-3-20-13(19)18-6-4-10-8-12(9(2)14(15,16)17)21-11(10)5-7-18/h8H,2-7H2,1H3
InChIKeyLNXCWUNRUKZYBN-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Bromo-2-(2,2,2-trifluoro-ethyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66933877
Ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934154
Ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934179
ethyl (7R)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934180
Ethyl 2-(1,1,1-trifluoropropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934183
ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934185
2-(2,2,2-Trifluoro-acetyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934262
Ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934306
4-Methyl-1-trifluoromethyl-2,3,4,5,7,8-hexahydro-1H-9-thia-6-aza-cyclopenta[a]azulene-6-carboxylic acid ethyl ester
CID 66934433
Ethyl 2-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68345958
3-Chloro-2-trifluoromethyl-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 68469945
Ethyl 3-bromo-2-(trifluoromethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934025) is ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is C=C(c1cc2c(s1)CCN(C(=O)OCC)CC2)C(F)(F)F.
What is the InChIKey of ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is LNXCWUNRUKZYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c1-3-20-13(19)18-6-4-10-8-12(9(2)14(15,16)17)21-11(10)5-7-18/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 319.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3,3-trifluoroprop-1-en-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).