tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C12H17FN2O4S2 — CID 167348175

IUPACtert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=O)c(F)c2C1
InChIInChI=1S/C12H17FN2O4S2/c1-12(2,3)19-11(16)15-5-4-8-7(6-15)9(13)10(20-8)21(14,17)18/h4-6H2,1-3H3,(H2,14,17,18)
InChIKeyQIYVHOUQNWVQGV-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 167348175) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID167348175
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Nametert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=O)c(F)c2C1
InChIInChI=1S/C12H17FN2O4S2/c1-12(2,3)19-11(16)15-5-4-8-7(6-15)9(13)10(20-8)21(14,17)18/h4-6H2,1-3H3,(H2,14,17,18)
InChIKeyQIYVHOUQNWVQGV-UHFFFAOYSA-N
XLogP1.83
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(aminomethyl)-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462247
tert-butyl (4R)-4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146570608
tert-butyl 2-(tert-butylsulfamoyl)-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146570686
N-tert-butyl-3-fluoro-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-sulfonamide
CID 146570793
tert-butyl 4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146570902
tert-butyl (4S)-4-(difluoromethyl)-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 146611396
3-fluoro-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-sulfonamide
CID 167348173
tert-butyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 167348278
tert-butyl 2-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 167348392
tert-butyl 2-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]-3-fluoro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 173861477
tert-Butyl 2-(fluorosulfonyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 177800468
tert-butyl 2,3-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 167348175) is tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(S(N)(=O)=O)c(F)c2C1.
What is the InChIKey of tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is QIYVHOUQNWVQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-12(2,3)19-11(16)15-5-4-8-7(6-15)9(13)10(20-8)21(14,17)18/h4-6H2,1-3H3,(H2,14,17,18).
What are the key properties of tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-2-sulfamoyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 167348175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).