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

C28H35NO4S — CID 67570719

IUPAC2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid
SMILESCC(C)C(=O)O.COc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1
InChIInChI=1S/C24H27NO2S.C4H8O2/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;1-3(2)4(5)6/h2-3,7-10,15-18H,4-6,11-14H2,1H3;3H,1-2H3,(H,5,6)
InChIKeyUWUWWGNQTGDTDB-UHFFFAOYSA-N
MW481.66 g/mol
LogP7.05
Rot. Bonds5

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

2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid (PubChem CID 67570719) has the molecular formula C28H35NO4S and a molecular weight of 481.66 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;2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid
PubChem CID67570719
Molecular FormulaC28H35NO4S
Molecular Weight481.66 g/mol
Exact Mass481.23
IUPAC Name2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid
SMILESCC(C)C(=O)O.COc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1
InChIInChI=1S/C24H27NO2S.C4H8O2/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;1-3(2)4(5)6/h2-3,7-10,15-18H,4-6,11-14H2,1H3;3H,1-2H3,(H,5,6)
InChIKeyUWUWWGNQTGDTDB-UHFFFAOYSA-N
XLogP7.05
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid with MolForge

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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;2-methylpropanoic acid?
The IUPAC name of 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid (CID 67570719) is 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid.
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;2-methylpropanoic acid?
The canonical SMILES for 2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid is CC(C)C(=O)O.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;2-methylpropanoic acid?
The InChIKey is UWUWWGNQTGDTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S.C4H8O2/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;1-3(2)4(5)6/h2-3,7-10,15-18H,4-6,11-14H2,1H3;3H,1-2H3,(H,5,6).
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-methylpropanoic acid?
2-[5-(2-methoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;2-methylpropanoic acid has a molecular weight of 481.66 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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;2-methylpropanoic acid is sourced from PubChem (CID 67570719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).