4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid

C22H20N2O2S — CID 118902149

IUPAC4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Sc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H20N2O2S/c1-22(2,11-9-21(25)26)27-20-10-12-24-14-19(20)18-8-7-15(13-23)16-5-3-4-6-17(16)18/h3-8,10,12,14H,9,11H2,1-2H3,(H,25,26)
InChIKeyUWKHDTDPNXRWSR-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.51
Rot. Bonds6

About 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid

4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid (PubChem CID 118902149) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid
PubChem CID118902149
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Sc1ccncc1-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C22H20N2O2S/c1-22(2,11-9-21(25)26)27-20-10-12-24-14-19(20)18-8-7-15(13-23)16-5-3-4-6-17(16)18/h3-8,10,12,14H,9,11H2,1-2H3,(H,25,26)
InChIKeyUWKHDTDPNXRWSR-UHFFFAOYSA-N
XLogP5.51
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid (CID 118902149) is 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid is CC(C)(CCC(=O)O)Sc1ccncc1-c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid?
The InChIKey is UWKHDTDPNXRWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-22(2,11-9-21(25)26)27-20-10-12-24-14-19(20)18-8-7-15(13-23)16-5-3-4-6-17(16)18/h3-8,10,12,14H,9,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid?
4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid has a molecular weight of 376.48 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-4-methylpentanoic acid is sourced from PubChem (CID 118902149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).