tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate

C13H18F2N2O2S — CID 171786830

IUPACtert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1NCC(F)(F)c2ccsc21
InChIInChI=1S/C13H18F2N2O2S/c1-12(2,3)19-11(18)16-6-9-10-8(4-5-20-10)13(14,15)7-17-9/h4-5,9,17H,6-7H2,1-3H3,(H,16,18)
InChIKeyDBIGPHXGEWNDEK-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.01
Rot. Bonds2

About tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate

tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate (PubChem CID 171786830) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate
PubChem CID171786830
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Nametert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1NCC(F)(F)c2ccsc21
InChIInChI=1S/C13H18F2N2O2S/c1-12(2,3)19-11(18)16-6-9-10-8(4-5-20-10)13(14,15)7-17-9/h4-5,9,17H,6-7H2,1-3H3,(H,16,18)
InChIKeyDBIGPHXGEWNDEK-UHFFFAOYSA-N
XLogP3.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
Tert-butyl (1-(thiophen-2-ylmethyl)piperidin-3-yl)carbamate
CID 46785877
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
Tert-butyl 3-(5-fluorothiophen-2-yl)piperazine-1-carboxylate
CID 118013200
tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462247
tert-butyl carbamate;4,4-difluoro-4-phenyl-N-(thiophen-2-ylmethyl)butan-1-amine
CID 144320280
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 10-(trifluoromethyl)-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
CID 171786855
Tert-butyl 7,7-difluoro-3-thia-9,12-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene-12-carboxylate
CID 171786882
(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methanamine
CID 171786885
tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate
CID 171786895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate (CID 171786830) is tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1NCC(F)(F)c2ccsc21.
What is the InChIKey of tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate?
The InChIKey is DBIGPHXGEWNDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-12(2,3)19-11(18)16-6-9-10-8(4-5-20-10)13(14,15)7-17-9/h4-5,9,17H,6-7H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate?
tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate has a molecular weight of 304.36 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4,4-difluoro-6,7-dihydro-5H-thieno[2,3-c]pyridin-7-yl)methyl]carbamate is sourced from PubChem (CID 171786830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).