2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C23H24BrNOS — CID 54419834

IUPAC2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESBrc1ccc(Sc2ccc3occ(C4CCN5CCCCC5C4)c3c2)cc1
InChIInChI=1S/C23H24BrNOS/c24-17-4-6-19(7-5-17)27-20-8-9-23-21(14-20)22(15-26-23)16-10-12-25-11-2-1-3-18(25)13-16/h4-9,14-16,18H,1-3,10-13H2
InChIKeyVZZZWFNMPZTXDS-UHFFFAOYSA-N
MW442.42 g/mol
LogP7.08
Rot. Bonds3

About 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 54419834) has the molecular formula C23H24BrNOS and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID54419834
Molecular FormulaC23H24BrNOS
Molecular Weight442.42 g/mol
Exact Mass441.08
IUPAC Name2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESBrc1ccc(Sc2ccc3occ(C4CCN5CCCCC5C4)c3c2)cc1
InChIInChI=1S/C23H24BrNOS/c24-17-4-6-19(7-5-17)27-20-8-9-23-21(14-20)22(15-26-23)16-10-12-25-11-2-1-3-18(25)13-16/h4-9,14-16,18H,1-3,10-13H2
InChIKeyVZZZWFNMPZTXDS-UHFFFAOYSA-N
XLogP7.08
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 54419834) is 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Brc1ccc(Sc2ccc3occ(C4CCN5CCCCC5C4)c3c2)cc1.
What is the InChIKey of 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is VZZZWFNMPZTXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNOS/c24-17-4-6-19(7-5-17)27-20-8-9-23-21(14-20)22(15-26-23)16-10-12-25-11-2-1-3-18(25)13-16/h4-9,14-16,18H,1-3,10-13H2.
What are the key properties of 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 442.42 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 54419834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).