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

C21H18N2O2S — CID 139483446

IUPAC2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1Cc1ccc(C#N)c2ccccc12)C(=O)O
InChIInChI=1S/C21H18N2O2S/c1-21(2,20(24)25)26-19-9-10-23-13-16(19)11-14-7-8-15(12-22)18-6-4-3-5-17(14)18/h3-10,13H,11H2,1-2H3,(H,24,25)
InChIKeyMAANCQSPFAIFBT-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.65
Rot. Bonds5

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

2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 139483446) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID139483446
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1Cc1ccc(C#N)c2ccccc12)C(=O)O
InChIInChI=1S/C21H18N2O2S/c1-21(2,20(24)25)26-19-9-10-23-13-16(19)11-14-7-8-15(12-22)18-6-4-3-5-17(14)18/h3-10,13H,11H2,1-2H3,(H,24,25)
InChIKeyMAANCQSPFAIFBT-UHFFFAOYSA-N
XLogP4.65
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 139483446) is 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1Cc1ccc(C#N)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is MAANCQSPFAIFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-21(2,20(24)25)26-19-9-10-23-13-16(19)11-14-7-8-15(12-22)18-6-4-3-5-17(14)18/h3-10,13H,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 362.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-cyanonaphthalen-1-yl)methyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 139483446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).