Methyl 3-amino-4,5-dihydro-4-methyl-2-thiophenecarboxylate

C₇H₁₁NO₂SCAS 125089-02-3173.23 g/mol

Open in Covalent MOL file

Alkene Ester Primary amine Sulfide

Properties

Molecular formula: C₇H₁₁NO₂S
Molar mass: 173.23 g/mol
Exact mass: 173.0510 Da
logP: 0.71Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Identifiers

CAS number

125089-02-3

SMILES

COC(=O)C1=C(N)C(C)CS1

InChIKey

KHUBACFPTYUTGI-UHFFFAOYSA-N

InChI

InChI=1S/C7H11NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h4H,3,8H2,1-2H3

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

Names and synonyms

3 names

3-Amino-2-carbomethoxy-4-methyl-4,5-dihydrothiophene
3-Amino-4,5-dihydro-4-methyl-2-Thiophenecarboxylic acid methyl ester
2-Thiophenecarboxylic acid, 3-amino-4,5-dihydro-4-methyl-, methyl ester

Work with Methyl 3-amino-4,5-dihydro-4-methyl-2-thiophenecarboxylate

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

(±)-Methyl 2-methylbutanoate868-57-533 % similar Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-733 % similar Methyl 2-methylpentanoate2177-77-732 % similar 3-(Acetylthio)-2-methylpropanoic acid33325-40-530 % similar D-β-Acetylthioisobutyric acid76497-39-730 % similar

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

Same formula

4-Propargylthiomorpholine 1,1-dioxide10442-03-2

Elsewhere

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