Ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-carboxylate

C₁₃H₁₂ClNO₂SCAS 65234-09-5281.75 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₁₃H₁₂ClNO₂S
Molar mass: 281.75 g/mol
Exact mass: 281.0277 Da
logP: 3.83Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life33.3% 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, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

65234-09-5

SMILES

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)Cl)N

InChIKey

YHJWJJKFFNCDCK-UHFFFAOYSA-N

InChI

InChI=1S/C13H12ClNO2S/c1-2-17-13(16)11-10(7-18-12(11)15)8-3-5-9(14)6-4-8/h3-7H,2,15H2,1H3

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Names and synonyms

1 names

2-Amino-4-(4-chloro-phenyl)-thiophene-3-carboxylic acid ethyl ester

Work with Ethyl 2-amino-4-(4-chlorophenyl)thiophene-3-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

Ethyl 2-amino-4-phenylthiophene-3-carboxylate4815-36-575 % similar 2-Amino-4-(4-bromophenyl)thiophene-3-carboxylic acid ethyl ester306934-99-674 % similar Ethyl 2-amino-4-(4-fluorophenyl)thiophene-3-carboxylate35978-33-774 % similar Ethyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate15854-11-272 % similar Ethyl 2-amino-4-methylthiophene-3-carboxylate43088-42-257 % similar Ethyl 4-chlorobenzoate7335-27-552 % similar Ethyl 2,5-dichlorobenzoate35112-27-747 % similar Ethyl 2-aminothiophene-3-carboxylate31891-06-246 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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