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

C24H27NO2S — CID 54412264

IUPAC2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCOc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1
InChIInChI=1S/C24H27NO2S/c1-26-23-7-2-3-8-24(23)28-19-9-10-22-20(15-19)21(16-27-22)17-11-13-25-12-5-4-6-18(25)14-17/h2-3,7-10,15-18H,4-6,11-14H2,1H3
InChIKeyVUYLRMRMAVCQJT-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.32
Rot. Bonds4

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

2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 54412264) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID54412264
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCOc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1
InChIInChI=1S/C24H27NO2S/c1-26-23-7-2-3-8-24(23)28-19-9-10-22-20(15-19)21(16-27-22)17-11-13-25-12-5-4-6-18(25)14-17/h2-3,7-10,15-18H,4-6,11-14H2,1H3
InChIKeyVUYLRMRMAVCQJT-UHFFFAOYSA-N
XLogP6.32
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 54412264) is 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is COc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1.
What is the InChIKey of 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is VUYLRMRMAVCQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-26-23-7-2-3-8-24(23)28-19-9-10-22-20(15-19)21(16-27-22)17-11-13-25-12-5-4-6-18(25)14-17/h2-3,7-10,15-18H,4-6,11-14H2,1H3.
What are the key properties of 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 393.55 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 54412264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).