2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid

C15H16N2O2S — CID 106429382

IUPAC2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
SMILESC=CCSCCNc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C15H16N2O2S/c1-2-9-20-10-8-16-14-7-6-11-12(15(18)19)4-3-5-13(11)17-14/h2-7H,1,8-10H2,(H,16,17)(H,18,19)
InChIKeyRKMWDXALQUIXTO-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.26
Rot. Bonds7

About 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid

2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid (PubChem CID 106429382) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
PubChem CID106429382
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
SMILESC=CCSCCNc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C15H16N2O2S/c1-2-9-20-10-8-16-14-7-6-11-12(15(18)19)4-3-5-13(11)17-14/h2-7H,1,8-10H2,(H,16,17)(H,18,19)
InChIKeyRKMWDXALQUIXTO-UHFFFAOYSA-N
XLogP3.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid?
The IUPAC name of 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid (CID 106429382) is 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid.
What is the SMILES notation for 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid?
The canonical SMILES for 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid is C=CCSCCNc1ccc2c(C(=O)O)cccc2n1.
What is the InChIKey of 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid?
The InChIKey is RKMWDXALQUIXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-9-20-10-8-16-14-7-6-11-12(15(18)19)4-3-5-13(11)17-14/h2-7H,1,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid?
2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid is sourced from PubChem (CID 106429382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).