2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile

C14H15N3OS — CID 115637217

IUPAC2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile
SMILESCS(=O)CCCNc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C14H15N3OS/c1-19(18)8-4-7-16-14-9-11(10-15)12-5-2-3-6-13(12)17-14/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,17)
InChIKeySVKYIIXIWQJGNZ-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.29
Rot. Bonds5

About 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile

2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile (PubChem CID 115637217) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile
PubChem CID115637217
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile
SMILESCS(=O)CCCNc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C14H15N3OS/c1-19(18)8-4-7-16-14-9-11(10-15)12-5-2-3-6-13(12)17-14/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,17)
InChIKeySVKYIIXIWQJGNZ-UHFFFAOYSA-N
XLogP2.29
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.29
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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Related Compounds

2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
2-(3-cyclopentylpropylamino)quinoline-4-carbonitrile
CID 106011499
2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]quinoline-4-carbonitrile
CID 79361457
2-[2-(2-methoxyethylamino)ethylamino]quinoline-4-carbonitrile
CID 83030385
2-[2-(trifluoromethylsulfanyl)ethylamino]quinoline-4-carbonitrile
CID 102809256
2-[(4-cyanoquinolin-2-yl)amino]acetamide
CID 63883869
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]quinoline-4-carbonitrile
CID 63885433
2-[2-(1-methylpyrazol-3-yl)ethylamino]quinoline-4-carbonitrile
CID 104626534
2-(2-morpholin-4-ylethylamino)quinoline-4-carbonitrile
CID 63885427
2-(2,3,3-trimethylbutylamino)quinoline-4-carbonitrile
CID 83142408
2-[(1-ethylcyclopropyl)methylamino]quinoline-4-carbonitrile
CID 103736838
2-[2-(cyclopenten-1-yl)ethylamino]quinoline-4-carbonitrile
CID 103844235

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile?
The IUPAC name of 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile (CID 115637217) is 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile?
The canonical SMILES for 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile is CS(=O)CCCNc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile?
The InChIKey is SVKYIIXIWQJGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-19(18)8-4-7-16-14-9-11(10-15)12-5-2-3-6-13(12)17-14/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile?
2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile has a molecular weight of 273.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfinylpropylamino)quinoline-4-carbonitrile is sourced from PubChem (CID 115637217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).