Ethyl 2-amino-5-phenylthiophene-3-carboxylate

C₁₃H₁₃NO₂SCAS 4815-34-3247.31 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₃H₁₃NO₂S
Molar mass: 247.31 g/mol
Exact mass: 247.0667 Da
Melting point: 123–124 °C
logP: 3.17Crippen 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
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4815-34-3

SMILES

CCOC(=O)c1cc(-c2ccccc2)sc1N

InChIKey

WIVNPGXPJBBZQH-UHFFFAOYSA-N

InChI

InChI=1S/C13H13NO2S/c1-2-16-13(15)10-8-11(17-12(10)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3

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

Names and synonyms

2 names

3-Thiophenecarboxylic acid, 2-amino-5-phenyl-, ethyl ester
2-Amino-5-phenyl-3-thiophenecarboxylic acid ethyl ester

Work with Ethyl 2-amino-5-phenylthiophene-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-5-methylthiophene-3-carboxylate4815-32-161 % similar Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate4815-37-656 % similar Ethyl 2-aminothiophene-3-carboxylate31891-06-255 % similar Diethyl phthalate84-66-253 % similar Ethyl 2-aminobenzoate87-25-252 % similar Ethyl 2-amino-4-phenyl-5-thiazolecarboxylate64399-23-151 % similar Ethyl o-chlorobenzoate7335-25-349 % similar Ethyl benzoate93-89-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-amino-4-phenylthiophene-3-carboxylate4815-36-5 Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate53715-64-3

Elsewhere

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