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

C13H17F2NO2S — CID 146571009

IUPACtert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sccc2C1C(F)F
InChIInChI=1S/C13H17F2NO2S/c1-13(2,3)18-12(17)16-6-4-9-8(5-7-19-9)10(16)11(14)15/h5,7,10-11H,4,6H2,1-3H3
InChIKeyVCRJMGKDDUJGCO-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.85
Rot. Bonds1

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

tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 146571009) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID146571009
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Nametert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sccc2C1C(F)F
InChIInChI=1S/C13H17F2NO2S/c1-13(2,3)18-12(17)16-6-4-9-8(5-7-19-9)10(16)11(14)15/h5,7,10-11H,4,6H2,1-3H3
InChIKeyVCRJMGKDDUJGCO-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.85
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 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 19365864
tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 75487172
5-Acetyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 21472069
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
tert-butyl 2-ethynyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 146155871
Tert-butyl 4-[phenyl(thiophen-2-yl)methyl]piperazine-1-carboxylate
CID 53420459
1-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)propan-1-one
CID 60708784
tert-butyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrrolidine-1-carboxylate
CID 40140487
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 45837286
tert-butyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 72149212
tert-butyl N-methyl-N-[3-[(7S)-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carbonyl]cyclobutyl]carbamate
CID 171359752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 146571009) is tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sccc2C1C(F)F.
What is the InChIKey of tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is VCRJMGKDDUJGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-13(2,3)18-12(17)16-6-4-9-8(5-7-19-9)10(16)11(14)15/h5,7,10-11H,4,6H2,1-3H3.
What are the key properties of tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(difluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 146571009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).