8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride

C24H22ClN3OS — CID 68683639

IUPAC8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
SMILESCl.c1ccc2c(-c3nc4c(ccc5[nH]cc(C6CN7CCC6CC7)c54)o3)csc2c1
InChIInChI=1S/C24H21N3OS.ClH/c1-2-4-21-15(3-1)18(13-29-21)24-26-23-20(28-24)6-5-19-22(23)16(11-25-19)17-12-27-9-7-14(17)8-10-27;/h1-6,11,13-14,17,25H,7-10,12H2;1H
InChIKeyPCJGZWPAVWMICU-UHFFFAOYSA-N
MW435.98 g/mol
LogP6.42
Rot. Bonds2

About 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride

8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride (PubChem CID 68683639) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride.

Molecular Properties

Compound Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
PubChem CID68683639
Molecular FormulaC24H22ClN3OS
Molecular Weight435.98 g/mol
Exact Mass435.12
IUPAC Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
SMILESCl.c1ccc2c(-c3nc4c(ccc5[nH]cc(C6CN7CCC6CC7)c54)o3)csc2c1
InChIInChI=1S/C24H21N3OS.ClH/c1-2-4-21-15(3-1)18(13-29-21)24-26-23-20(28-24)6-5-19-22(23)16(11-25-19)17-12-27-9-7-14(17)8-10-27;/h1-6,11,13-14,17,25H,7-10,12H2;1H
InChIKeyPCJGZWPAVWMICU-UHFFFAOYSA-N
XLogP6.42
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride (CID 68683639) is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride.
What is the SMILES notation for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The canonical SMILES for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride is Cl.c1ccc2c(-c3nc4c(ccc5[nH]cc(C6CN7CCC6CC7)c54)o3)csc2c1.
What is the InChIKey of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The InChIKey is PCJGZWPAVWMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS.ClH/c1-2-4-21-15(3-1)18(13-29-21)24-26-23-20(28-24)6-5-19-22(23)16(11-25-19)17-12-27-9-7-14(17)8-10-27;/h1-6,11,13-14,17,25H,7-10,12H2;1H.
What are the key properties of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride has a molecular weight of 435.98 g/mol, XLogP of 6.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-(1-benzothiophen-3-yl)-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride is sourced from PubChem (CID 68683639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).