Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

C13H16ClNO3SCAS 60442-41-3301.79 g/mol

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OONHOClS
Alkyl halideEster

Properties

Molecular formula
C13H16ClNO3S
Molar mass
301.79 g/mol
Exact mass
301.0539 Da
Melting point
115–117 °C
logP
3.63Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
60442-41-3
SMILES
CCOC(=O)c1c(N=C(O)CCl)sc2c1CCCC2
InChIKey
SYGWXPYGPAXVLL-UHFFFAOYSA-N
InChI
InChI=1S/C13H16ClNO3S/c1-2-18-13(17)11-8-5-3-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)

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Names and synonyms

2 names
  • Benzo[b]thiophene-3-carboxylic acid, 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester
  • Benzo[b]thiophene-3-carboxylic acid, 2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-, ethyl ester

Work with Ethyl 2-[(2-chloroacetyl)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-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate4506-71-255 % similar Ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate4815-29-652 % similar 2-Amino-4,5,6,7-tetrahydro-benzo[B]thiophene-3-carboxylic acid methyl ester108354-78-538 % similar 2-Amino-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carboxylic acid methyl ester184174-80-935 % similar Ethyl olivetolate38862-65-633 % similar Ethyl 2,3,4,5,6-pentafluorobenzoate4522-93-433 % similar 2-Amino-4,7-dihydro-5H-thieno[2,3-C]pyridine-3,6-dicarboxylic acid 6-tert butyl ester 3-ethyl ester193537-14-333 % similar Ethyl 2-amino-4,5-dimethyl3-thenoate4815-24-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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