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

C₁₁H₁₅NO₂SCAS 4506-71-2225.31 g/mol

Open in Covalent MOL file

Ester Primary 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 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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-4H,5H,6H-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 2-Amino-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carboxylic acid methyl ester184174-80-966 % similar 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide4815-28-556 % similar 2-Amino-4,7-dihydro-5H-thieno[2,3-C]pyridine-3,6-dicarboxylic acid 6-tert butyl ester 3-ethyl ester193537-14-356 % similar Ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate60442-41-355 % similar Ethyl 2-amino-4,5-dimethyl3-thenoate4815-24-155 % similar Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate4815-30-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methiocarb2032-65-7 4-Benzylthiomorpholine 1,1-dioxide26475-66-1 Ethiofencarb29973-13-5

Elsewhere

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