3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid

C30H33NO4S — CID 54571040

About 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid

3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid (PubChem CID 54571040) has the molecular formula C30H33NO4S and a molecular weight of 503.66 g/mol. Its IUPAC name is 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid.

Molecular Properties

• Compound Name: 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid
• PubChem CID: 54571040
• Molecular Formula: C30H33NO4S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid
• SMILES: CCCCOc1ccccc1Sc1ccc2oc(C#CC(=O)O)c(C3CCN4CCCCC4C3)c2c1
• InChI: InChI=1S/C30H33NO4S/c1-2-3-18-34-26-9-4-5-10-28(26)36-23-11-12-25-24(20-23)30(27(35-25)13-14-29(32)33)21-15-17-31-16-7-6-8-22(31)19-21/h4-5,9-12,20-22H,2-3,6-8,15-19H2,1H3,(H,32,33)
• InChIKey: ZXGQBRHCIKHKJZ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid?

The IUPAC name of 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid (CID 54571040) is 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid.

What is the SMILES notation for 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid?

The canonical SMILES for 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid is CCCCOc1ccccc1Sc1ccc2oc(C#CC(=O)O)c(C3CCN4CCCCC4C3)c2c1.

What is the InChIKey of 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid?

The InChIKey is ZXGQBRHCIKHKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4S/c1-2-3-18-34-26-9-4-5-10-28(26)36-23-11-12-25-24(20-23)30(27(35-25)13-14-29(32)33)21-15-17-31-16-7-6-8-22(31)19-21/h4-5,9-12,20-22H,2-3,6-8,15-19H2,1H3,(H,32,33).

What are the key properties of 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid?

3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid has a molecular weight of 503.66 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl)-5-(2-butoxyphenyl)sulfanyl-1-benzofuran-2-yl]prop-2-ynoic acid is sourced from PubChem (CID 54571040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).