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

C₁₃H₁₆ClNO₃SCAS 60442-41-3301.79 g/mol

Open in Covalent MOL file

Alkyl halide Ester

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 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

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-5,6-dihydro-4H-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 Ethyl 2,3,4,5,6-pentafluorobenzoate4522-93-433 % similar Ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate4815-24-133 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-933 % similar Ethyl 4-chloromethylbenzoate1201-90-733 % similar Ethyl 4-(1,1-dimethylethyl)benzoate5406-57-533 % similar

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

Elsewhere

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