[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C21H23FN2O2S — CID 155390560

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccsc2C1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O2S/c22-17-3-1-15(2-4-17)19-20-16(8-12-27-20)7-11-24(19)21(25)26-18-13-23-9-5-14(18)6-10-23/h1-4,8,12,14,18-19H,5-7,9-11,13H2/t18-,19?/m1/s1
InChIKeyOBRNLJCQRMBFOF-MRTLOADZSA-N
MW386.49 g/mol
LogP4.07
Rot. Bonds2

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 155390560) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID155390560
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccsc2C1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O2S/c22-17-3-1-15(2-4-17)19-20-16(8-12-27-20)7-11-24(19)21(25)26-18-13-23-9-5-14(18)6-10-23/h1-4,8,12,14,18-19H,5-7,9-11,13H2/t18-,19?/m1/s1
InChIKeyOBRNLJCQRMBFOF-MRTLOADZSA-N
XLogP4.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 155397543
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167686591
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
1-azabicyclo[2.2.2]octan-3-yl 1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266283
potassium;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;2,3-dihydroxybutanedioic acid
CID 44632796
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 11695960
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 138717921
[(1S,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525387
[(1R,2S)-2-aminocyclobutyl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525166
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
CID 170615715

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 155390560) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccsc2C1c1ccc(F)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is OBRNLJCQRMBFOF-MRTLOADZSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c22-17-3-1-15(2-4-17)19-20-16(8-12-27-20)7-11-24(19)21(25)26-18-13-23-9-5-14(18)6-10-23/h1-4,8,12,14,18-19H,5-7,9-11,13H2/t18-,19?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 7-(4-fluorophenyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 155390560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).