2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid

C15H14N2O2S — CID 105355342

IUPAC2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc2ccccc2cc1C#N)C(=O)O
InChIInChI=1S/C15H14N2O2S/c1-9(2)13(15(18)19)20-14-11(8-16)7-10-5-3-4-6-12(10)17-14/h3-7,9,13H,1-2H3,(H,18,19)
InChIKeyYTCYWXPUUVKATR-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.31
Rot. Bonds4

About 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid

2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 105355342) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid
PubChem CID105355342
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1nc2ccccc2cc1C#N)C(=O)O
InChIInChI=1S/C15H14N2O2S/c1-9(2)13(15(18)19)20-14-11(8-16)7-10-5-3-4-6-12(10)17-14/h3-7,9,13H,1-2H3,(H,18,19)
InChIKeyYTCYWXPUUVKATR-UHFFFAOYSA-N
XLogP3.31
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355130
2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355329
2-(3-cyanoquinolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 1433839
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
2-(3-cyanoquinolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 175299587
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile
CID 79250182
CID 10263377
CID 10263377
2-(hydroxyamino)quinoline-3-carbonitrile
CID 130500627
2-(hydroxymethyl)quinoline-3-carbonitrile
CID 83383623
2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoic acid
CID 53269842
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269793
2-[(6-cyano-3-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355216

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid (CID 105355342) is 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1nc2ccccc2cc1C#N)C(=O)O.
What is the InChIKey of 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is YTCYWXPUUVKATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-9(2)13(15(18)19)20-14-11(8-16)7-10-5-3-4-6-12(10)17-14/h3-7,9,13H,1-2H3,(H,18,19).
What are the key properties of 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid?
2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 286.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).