chempirical

Thieno[2,3-B]pyridine-2-carboxylic acid

C8H5NO2SCAS 59944-76-2179.19 g/mol

Open in Covalent MOL file
OOHNS
Carboxylic acid

Properties

Molecular formula
C8H5NO2S
Molar mass
179.19 g/mol
Exact mass
179.0041 Da
Melting point
311–312 °C
logP
1.99Crippen estimate
Polar surface area
50.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
59944-76-2
SMILES
O=C(O)c1cc2cccnc2s1
InChIKey
XGCSHAYMNOFFNA-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-4-5-2-1-3-9-7(5)12-6/h1-4H,(H,10,11)

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Thieno[2,3-B]pyridine-2-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

Benzo[B]thiophene-2-carboxylic acid6314-28-957 % similar 7-Chlorobenzo[B]thiophene-2-carboxylic acid90407-16-253 % similar 6-Quinolinecarboxylic acid10349-57-249 % similar 5-(2-Pyridyl)thiophene-2-carboxylic acid119082-97-247 % similar 2-Chloronicotinic acid2942-59-845 % similar 6-Bromobenzo[B]thiophene-2-carboxylic acid19075-58-244 % similar 5-Fluorobenzo[B]thiophene-2-carboxylic acid70060-13-844 % similar 2,5-Thiophenedicarboxylic acid4282-31-944 % similar

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

Same formula

3,4-Methylenedioxyphenyl isothiocyanate113504-93-1 4-Isothiocyanatobenzoic acid2131-62-6 3-Isothiocyanatobenzoic acid2131-63-7 6-Benzothiazolecarboxylic acid3622-35-3

Elsewhere

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