chempirical

2-Thiophen-2-yl-quinoline-4-carboxylic acid

C14H9NO2SCAS 31792-47-9255.29 g/mol

Open in Covalent MOL file
NSOOH
Carboxylic acid

Properties

Molecular formula
C14H9NO2S
Molar mass
255.29 g/mol
Exact mass
255.0354 Da
logP
3.66Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
31792-47-9
SMILES
C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=CS3)C(=O)O
InChIKey
YDZHUFHFHQWQQB-UHFFFAOYSA-N
InChI
InChI=1S/C14H9NO2S/c16-14(17)10-8-12(13-6-3-7-18-13)15-11-5-2-1-4-9(10)11/h1-8H,(H,16,17)

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Names and synonyms

1 names
  • 2-(Thiophen-2-yl)quinoline-4-carboxylic acid

Work with 2-Thiophen-2-yl-quinoline-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bicinchoninic acid1245-13-272 % similar 2-(2-Chlorophenyl)quinoline-4-carboxylic acid20389-09-760 % similar 2-(4-Hydroxyphenyl)quinoline-4-carboxylic acid6952-34-760 % similar 2-(4-Bromo-phenyl)-quinoline-4-carboxylic acid103914-52-958 % similar 2-(4-Methylphenyl)-4-quinolinecarboxylic acid20389-05-358 % similar 2-(4-Chloro-phenyl)-quinoline-4-carboxylic acid5466-31-958 % similar 2-(3-Chlorophenyl)-4-quinolinecarboxylic acid20389-10-057 % similar 2-Hydroxycinchoninic acid15733-89-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook