chempirical

2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

C8H11NO2SCAS 4651-93-8185.24 g/mol

Open in Covalent MOL file
SOOH2N
EsterPrimary amine

Properties

Molecular formula
C8H11NO2S
Molar mass
185.24 g/mol
Exact mass
185.0510 Da
logP
1.73Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

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
4651-93-8
SMILES
CC1=C(SC(=C1C(=O)OC)N)C
InChIKey
MZBOBUPJGXDOFT-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h9H2,1-3H3

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Names and synonyms

1 names
  • Methyl 2-amino-4,5-dimethylthiophene-3-carboxylate

Work with 2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

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-4,5-dimethylthiophene-3-carboxylate4815-24-166 % similar 2-Amino-4,5,6,7-tetrahydro-benzo[B]thiophene-3-carboxylic acid methyl ester108354-78-550 % similar 2-Amino-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carboxylic acid methyl ester184174-80-950 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-947 % similar Methyl 2-amino-3-thiophenecarboxylate4651-81-441 % similar Methyl 3-amino-2-methylbenzoate18583-89-640 % similar Atraric acid4707-47-540 % similar 2-Amino-3-carboethoxy-5-methyl-4-phenylthiophene4815-37-640 % similar

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

Same formula

4-Ethylbenzenesulfonamide138-38-5 Methyl 3-amino-3-(2-thienyl)propanoate188812-40-0 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester19156-63-9 (βS)-β-Amino-3-thiophenebutanoic acid270262-99-2 Ethyl 2-amino-4-methylthiophene-3-carboxylate43088-42-2 Ethyl 2-amino-5-methylthiophene-3-carboxylate4815-32-1 N-Methyl-p-toluenesulfonamide640-61-9 5-(2-Acetoxyethyl)-4-methylthiazole656-53-1

Elsewhere

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