[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid

C22H21FN2O2S — CID 155144603

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid
SMILESO=C(O)N(c1ccc(F)cc1-c1csc2ccccc12)[C@H]1CN2CCC1CC2
InChIInChI=1S/C22H21FN2O2S/c23-15-5-6-19(17(11-15)18-13-28-21-4-2-1-3-16(18)21)25(22(26)27)20-12-24-9-7-14(20)8-10-24/h1-6,11,13-14,20H,7-10,12H2,(H,26,27)/t20-/m0/s1
InChIKeyREZCOPWFCPOQFX-FQEVSTJZSA-N
MW396.49 g/mol
LogP5.29
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid (PubChem CID 155144603) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid
PubChem CID155144603
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid
SMILESO=C(O)N(c1ccc(F)cc1-c1csc2ccccc12)[C@H]1CN2CCC1CC2
InChIInChI=1S/C22H21FN2O2S/c23-15-5-6-19(17(11-15)18-13-28-21-4-2-1-3-16(18)21)25(22(26)27)20-12-24-9-7-14(20)8-10-24/h1-6,11,13-14,20H,7-10,12H2,(H,26,27)/t20-/m0/s1
InChIKeyREZCOPWFCPOQFX-FQEVSTJZSA-N
XLogP5.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(3-bromothiophen-2-yl)-4-fluorophenyl]carbamic acid
CID 138679999
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 112816240
[4-(6-fluoro-1-benzothiophen-3-yl)piperidin-1-yl]-phenylmethanone
CID 67117372
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5204411
1-azabicyclo[2.2.2]octan-3-yl 2-(1-benzothiophen-3-yl)-2-(3-methoxyanilino)acetate
CID 67124917
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid
CID 118513193
benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzylcarbamate
CID 175103285
2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid
CID 58556992
1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid
CID 90386085
1-benzothiophen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17191275
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3-fluorophenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568916
N'-acetyl-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carbohydrazide
CID 90792385

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid (CID 155144603) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid is O=C(O)N(c1ccc(F)cc1-c1csc2ccccc12)[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid?
The InChIKey is REZCOPWFCPOQFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-15-5-6-19(17(11-15)18-13-28-21-4-2-1-3-16(18)21)25(22(26)27)20-12-24-9-7-14(20)8-10-24/h1-6,11,13-14,20H,7-10,12H2,(H,26,27)/t20-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid has a molecular weight of 396.49 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[2-(1-benzothiophen-3-yl)-4-fluorophenyl]carbamic acid is sourced from PubChem (CID 155144603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).