2-Amino-4,5,6,7-tetrahydro-benzo[B]thiophene-3-carboxylic acid methyl ester

C₁₀H₁₃NO₂SCAS 108354-78-5211.28 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₀H₁₃NO₂S
Molar mass: 211.28 g/mol
Exact mass: 211.0667 Da
logP: 2.00Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

108354-78-5

SMILES

COC(=O)C1=C(SC2=C1CCCC2)N

InChIKey

DKYYKIHEIOOWRB-UHFFFAOYSA-N

InChI

InChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3

Weigh it out

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

Names and synonyms

1 names

Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Work with 2-Amino-4,5,6,7-tetrahydro-benzo[B]thiophene-3-carboxylic acid methyl ester

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

2-Amino-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carboxylic acid methyl ester184174-80-994 % similar Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate4506-71-270 % similar 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide4815-28-559 % similar 2-Amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide77651-38-855 % similar 2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester4651-93-850 % similar 2-Amino-5-ethyl-3-thiophenecarboxylic acid methyl ester19156-63-940 % similar 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile4651-91-640 % similar 2-Amino-4,7-dihydro-5H-thieno[2,3-C]pyridine-3,6-dicarboxylic acid 6-tert butyl ester 3-ethyl ester193537-14-339 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

H-D-Cys(bzl)-oh23032-53-3 S-Benzyl-L-cysteine3054-01-1 Ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate4815-29-6

Elsewhere

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