4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid

C22H23NO3S — CID 121446981

IUPAC4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid
SMILESCC(C)Sc1ncccc1-c1ccc2cc(OCCCC(=O)O)ccc2c1
InChIInChI=1S/C22H23NO3S/c1-15(2)27-22-20(5-3-11-23-22)18-8-7-17-14-19(10-9-16(17)13-18)26-12-4-6-21(24)25/h3,5,7-11,13-15H,4,6,12H2,1-2H3,(H,24,25)
InChIKeyQPBZUDFEXALLHM-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.65
Rot. Bonds8

About 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid

4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid (PubChem CID 121446981) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid
PubChem CID121446981
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid
SMILESCC(C)Sc1ncccc1-c1ccc2cc(OCCCC(=O)O)ccc2c1
InChIInChI=1S/C22H23NO3S/c1-15(2)27-22-20(5-3-11-23-22)18-8-7-17-14-19(10-9-16(17)13-18)26-12-4-6-21(24)25/h3,5,7-11,13-15H,4,6,12H2,1-2H3,(H,24,25)
InChIKeyQPBZUDFEXALLHM-UHFFFAOYSA-N
XLogP5.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid?
The IUPAC name of 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid (CID 121446981) is 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid is CC(C)Sc1ncccc1-c1ccc2cc(OCCCC(=O)O)ccc2c1.
What is the InChIKey of 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid?
The InChIKey is QPBZUDFEXALLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-15(2)27-22-20(5-3-11-23-22)18-8-7-17-14-19(10-9-16(17)13-18)26-12-4-6-21(24)25/h3,5,7-11,13-15H,4,6,12H2,1-2H3,(H,24,25).
What are the key properties of 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid?
4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid has a molecular weight of 381.50 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)naphthalen-2-yl]oxybutanoic acid is sourced from PubChem (CID 121446981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).