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

C14H16F3NO3S — CID 66934154

IUPACethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)cc2C(C)C1
InChIInChI=1S/C14H16F3NO3S/c1-3-21-13(20)18-5-4-10-9(8(2)7-18)6-11(22-10)12(19)14(15,16)17/h6,8H,3-5,7H2,1-2H3
InChIKeyPHWJIIMEVSCFFT-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.61
Rot. Bonds2

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

ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934154) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934154
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Nameethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)cc2C(C)C1
InChIInChI=1S/C14H16F3NO3S/c1-3-21-13(20)18-5-4-10-9(8(2)7-18)6-11(22-10)12(19)14(15,16)17/h6,8H,3-5,7H2,1-2H3
InChIKeyPHWJIIMEVSCFFT-UHFFFAOYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-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 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934154) is ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2sc(C(=O)C(F)(F)F)cc2C(C)C1.
What is the InChIKey of ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is PHWJIIMEVSCFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-3-21-13(20)18-5-4-10-9(8(2)7-18)6-11(22-10)12(19)14(15,16)17/h6,8H,3-5,7H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 335.35 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).