chempirical

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[B]thiophene-3-carboxylate

C11H15NO2SCAS 4506-71-2225.31 g/mol

Open in Covalent MOL file
OONH2S
EsterPrimary amine

Properties

Molecular formula
C11H15NO2S
Molar mass
225.31 g/mol
Exact mass
225.0823 Da
Melting point
117–118 °C
logP
2.39Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
4506-71-2
SMILES
CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey
CDYVTVLXEWMCHU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3

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Names and synonyms

10 names
  • Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester
  • 2-Amino-3-carboethoxy-4,5-tetramethylenethiophene
  • 2-Amino-3-(ethoxycarbonyl)-4,5-tetramethylenethiophene
  • 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl ester
  • NSC 99005
  • Ethyl 2-amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
  • 2-Amino-4,5,6,7-tetrahydro-3-ethoxycarbonylbenzothiophene
  • 2-Amino-3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzo[b]thiophene
  • Ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
  • 2-Amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester

Work with Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[B]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-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate4815-29-694 % similar 2-Amino-4,5,6,7-tetrahydro-benzo[B]thiophene-3-carboxylic acid methyl ester108354-78-570 % similar Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydrobenzo[B]thiophene-3-carboxylate60442-41-355 % similar Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate4815-24-155 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-955 % similar Tinoridine hydrochloride25913-34-254 % similar 2-Amino-3-carboethoxy-5-methyl-4-phenylthiophene4815-37-647 % similar Ethyl 2-amino-5-methylthiophene-3-carboxylate4815-32-145 % similar

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

Same formula

Methiocarb2032-65-7 Ethiofencarb29973-13-5

Elsewhere

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