2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C19H16FNO2S — CID 54767731

IUPAC2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(F)c2ccccc12)C(=O)O
InChIInChI=1S/C19H16FNO2S/c1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14/h3-11H,1-2H3,(H,22,23)
InChIKeyLYSUBHPYVTXEDQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.00
Rot. Bonds4

About 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54767731) has the molecular formula C19H16FNO2S and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54767731
Molecular FormulaC19H16FNO2S
Molecular Weight341.41 g/mol
Exact Mass341.09
IUPAC Name2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(F)c2ccccc12)C(=O)O
InChIInChI=1S/C19H16FNO2S/c1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14/h3-11H,1-2H3,(H,22,23)
InChIKeyLYSUBHPYVTXEDQ-UHFFFAOYSA-N
XLogP5.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54767731) is 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(F)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LYSUBHPYVTXEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2S/c1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14/h3-11H,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 341.41 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54767731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).