tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C14H19F3N2O2S — CID 118462247

IUPACtert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(C(F)(F)F)c2CN)C1
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)21-12(20)19-5-4-8-9(6-18)11(14(15,16)17)22-10(8)7-19/h4-7,18H2,1-3H3
InChIKeyMCXYFXAFZUZESJ-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.52
Rot. Bonds1

About tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 118462247) has the molecular formula C14H19F3N2O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID118462247
Molecular FormulaC14H19F3N2O2S
Molecular Weight336.38 g/mol
Exact Mass336.11
IUPAC Nametert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(sc(C(F)(F)F)c2CN)C1
InChIInChI=1S/C14H19F3N2O2S/c1-13(2,3)21-12(20)19-5-4-8-9(6-18)11(14(15,16)17)22-10(8)7-19/h4-7,18H2,1-3H3
InChIKeyMCXYFXAFZUZESJ-UHFFFAOYSA-N
XLogP3.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

1,1-Dimethylethyl 2-fluoro-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 73554390
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
2,3-dimethyl-N-(3,3,3-trifluoropropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 123352978
N,2,3-trimethyl-N-(3,3,3-trifluoropropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 123586112
2-methylbutan-2-yl 2-fluoro-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 123594623
tert-butyl 2-amino-4-fluoro-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145202063
tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146571009
tert-butyl (4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 148027357
tert-butyl 3-cyclopropyl-4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 163833658
tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 167348175
tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate
CID 171786830
C13H17F2NO2S
CID 129532323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 118462247) is tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(C(F)(F)F)c2CN)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is MCXYFXAFZUZESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2S/c1-13(2,3)21-12(20)19-5-4-8-9(6-18)11(14(15,16)17)22-10(8)7-19/h4-7,18H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 336.38 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 118462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).