[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride

C18H21ClN2O2S — CID 90645351

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccsc1-c1ccccc1)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H20N2O2S.ClH/c21-18(22-16-12-20-9-6-13(16)7-10-20)19-15-8-11-23-17(15)14-4-2-1-3-5-14;/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,19,21);1H/t16-;/m1./s1
InChIKeyBTLAQJCQPOSTCM-PKLMIRHRSA-N
MW364.90 g/mol
LogP4.48
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride (PubChem CID 90645351) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride
PubChem CID90645351
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride
SMILESCl.O=C(Nc1ccsc1-c1ccccc1)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H20N2O2S.ClH/c21-18(22-16-12-20-9-6-13(16)7-10-20)19-15-8-11-23-17(15)14-4-2-1-3-5-14;/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,19,21);1H/t16-;/m1./s1
InChIKeyBTLAQJCQPOSTCM-PKLMIRHRSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride (CID 90645351) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride is Cl.O=C(Nc1ccsc1-c1ccccc1)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride?
The InChIKey is BTLAQJCQPOSTCM-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H20N2O2S.ClH/c21-18(22-16-12-20-9-6-13(16)7-10-20)19-15-8-11-23-17(15)14-4-2-1-3-5-14;/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,19,21);1H/t16-;/m1./s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride has a molecular weight of 364.90 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 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] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride is sourced from PubChem (CID 90645351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).