Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate

C₁₂H₁₄N₂O₄SCAS 58168-20-0282.31 g/mol

Open in Covalent MOL file

Ester Nitrile Primary amine

Properties

Molecular formula: C₁₂H₁₄N₂O₄S
Molar mass: 282.31 g/mol
Exact mass: 282.0674 Da
logP: 1.48Crippen estimate
Polar surface area: 102.4 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 5

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

58168-20-0

SMILES

CCOC(=O)CC1=C(SC(=C1C#N)N)C(=O)OCC

InChIKey

FLAGIUJSXKJCOB-UHFFFAOYSA-N

InChI

InChI=1S/C12H14N2O4S/c1-3-17-9(15)5-7-8(6-13)11(14)19-10(7)12(16)18-4-2/h3-5,14H2,1-2H3

Weigh it out

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

Work with Ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate

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

Tetraethyl ranelate58194-26-667 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-947 % similar Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate4506-71-240 % similar Ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate4815-29-640 % similar Ethyl 2-amino-4,5-dimethyl3-thenoate4815-24-139 % similar Ethyl 2-amino-5-methylthiophene-3-carboxylate4815-32-139 % similar Ethyl 2-amino-4-methylthiazole-5-carboxylate7210-76-639 % similar Ethyl 2-aminothiophene-3-carboxylate31891-06-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)4698-29-7 6-Hydroxy-2-naphthimidamide methanesulfonate salt82957-06-0

Elsewhere

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