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

C15H20F3NO2S — CID 66934306

IUPACethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(C(C)(C)C(F)(F)F)sc2CC1
InChIInChI=1S/C15H20F3NO2S/c1-4-21-13(20)19-7-5-10-9-12(22-11(10)6-8-19)14(2,3)15(16,17)18/h9H,4-8H2,1-3H3
InChIKeyZOGMFFYEYURTDD-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.15
Rot. Bonds2

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

ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934306) has the molecular formula C15H20F3NO2S and a molecular weight of 335.39 g/mol. Its IUPAC name is ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934306
Molecular FormulaC15H20F3NO2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Nameethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc(C(C)(C)C(F)(F)F)sc2CC1
InChIInChI=1S/C15H20F3NO2S/c1-4-21-13(20)19-7-5-10-9-12(22-11(10)6-8-19)14(2,3)15(16,17)18/h9H,4-8H2,1-3H3
InChIKeyZOGMFFYEYURTDD-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934306) is ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2cc(C(C)(C)C(F)(F)F)sc2CC1.
What is the InChIKey of ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is ZOGMFFYEYURTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S/c1-4-21-13(20)19-7-5-10-9-12(22-11(10)6-8-19)14(2,3)15(16,17)18/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).