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

C13H16F3NO2S — CID 151250640

IUPACtert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(C(F)(F)F)c2C1
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)17-5-4-10-8(6-17)9(7-20-10)13(14,15)16/h7H,4-6H2,1-3H3
InChIKeyNSGGBKLGNIOGQN-UHFFFAOYSA-N
MW307.34 g/mol
LogP4.06
Rot. Bonds

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

tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 151250640) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID151250640
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Nametert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(C(F)(F)F)c2C1
InChIInChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)17-5-4-10-8(6-17)9(7-20-10)13(14,15)16/h7H,4-6H2,1-3H3
InChIKeyNSGGBKLGNIOGQN-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
tert-butyl 3-bromo-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 44630658
tert-butyl 2-ethynyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 146155871
tert-butyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 72149212
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
tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462247
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 151250640) is tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2scc(C(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is NSGGBKLGNIOGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-12(2,3)19-11(18)17-5-4-10-8(6-17)9(7-20-10)13(14,15)16/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 151250640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).