chempirical

Tetraethyl ranelate

C20H26N2O8SCAS 58194-26-6454.49 g/mol

Open in Covalent MOL file
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EsterNitrileTertiary amine

Properties

Molecular formula
C20H26N2O8S
Molar mass
454.49 g/mol
Exact mass
454.1410 Da
logP
1.83Crippen estimate
Polar surface area
132.2 Ų
H-bond donors / acceptors
0 / 11
Rotatable bonds
12

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
58194-26-6
SMILES
CCOC(=O)CC1=C(SC(=C1C#N)N(CC(=O)OCC)CC(=O)OCC)C(=O)OCC
InChIKey
UJPLQWOIPCSWCI-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N2O8S/c1-5-27-15(23)9-13-14(10-21)19(31-18(13)20(26)30-8-4)22(11-16(24)28-6-2)12-17(25)29-7-3/h5-9,11-12H2,1-4H3

Weigh it out

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Work with Tetraethyl ranelate

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

Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate58168-20-067 % similar Strontium ranelate135459-87-942 % similar Ethyl p-cyanobenzoate7153-22-239 % similar Ethyl 4-(4-cyanophenyl)butanoate131379-33-436 % similar Ethyl 2-(dibenzylamino)acetate77385-90-136 % similar 3-Cyano-2-mercapto-6-methyl-isonicotinic acid ethyl ester56891-69-134 % similar N,N-Dimethylglycine ethyl ester33229-89-934 % similar Ethyl phenylacetate101-97-334 % similar

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

Elsewhere

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