chempirical

Methyl 3-amino-4-methylthiophene-2-carboxylate

C7H9NO2SCAS 85006-31-1171.21 g/mol

Open in Covalent MOL file
OOSH2N
EsterPrimary amine

Properties

Molecular formula
C7H9NO2S
Molar mass
171.21 g/mol
Exact mass
171.0354 Da
Melting point
84–85 °C
logP
1.43Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
1

Identifiers

CAS number
85006-31-1
SMILES
COC(=O)c1scc(C)c1N
InChIKey
YICRPERKKBDRSP-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3

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Names and synonyms

4 names
  • 2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester
  • 2-Methoxycarbonyl-3-amino-4-methylthiophene
  • 3-Amino-4-methylthiophene-2-carboxylic acid methyl ester
  • 3-Amino-4-methyl-2-methoxycarbonylthiophene

Work with Methyl 3-amino-4-methylthiophene-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

2-Carbomethoxy-6-methylaniline22223-49-051 % similar Dimethyl 4-aminothiophene-2,3-dicarboxylate hydrochloride121071-71-451 % similar Methyl 3-aminothiophene-2-carboxylate22288-78-450 % similar Methyl 2-amino-1,3-thiazole-4-carboxylate118452-04-344 % similar Methyl 4-amino-3-methylbenzoate18595-14-743 % similar Methyl 3-amino-4-methylbenzoate18595-18-143 % similar Methyl 3-aminothieno[3,2-B]pyridine-2-carboxylate111042-90-143 % similar 2-Thiophenecarboxylicacid,3-fluoro-,methylester(9ci)100421-52-141 % similar

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

Same formula

N-Phenylmethanesulfonamide1197-22-4 (R)-2-Amino-3-(thiophen-3-yl)propanoic acid152612-26-5 2-Thienylalanine2021-58-1 Ethyl 4-methylthiazole-5-carboxylate20582-55-2 4-(1-Methylethyl)-2-thiazolecarboxylic acid300831-06-5 (αS)-α-Amino-3-thiophenepropanoic acid3685-51-6 Phenylmethanesulfonamide4563-33-1 N-Methylbenzenesulfonamide5183-78-8

Elsewhere

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