2-Amino-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carboxylic acid methyl ester

C₉H₁₁NO₂SCAS 184174-80-9197.25 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₉H₁₁NO₂S
Molar mass: 197.25 g/mol
Exact mass: 197.0510 Da
logP: 1.61Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

184174-80-9

SMILES

COC(=O)C1=C(SC2=C1CCC2)N

InChIKey

XUKGZPUAFGAYHC-UHFFFAOYSA-N

InChI

InChI=1S/C9H11NO2S/c1-12-9(11)7-5-3-2-4-6(5)13-8(7)10/h2-4,10H2,1H3

Weigh it out

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

Names and synonyms

1 names

Methyl 2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carboxylate

Work with 2-Amino-5,6-dihydro-4H-cyclopenta[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-4,5,6,7-tetrahydro-benzo[B]thiophene-3-carboxylic acid methyl ester108354-78-594 % similar Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate4815-29-670 % similar Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate4506-71-266 % similar 2-Amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide77651-38-859 % similar 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide4815-28-555 % 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-5,6-dihydro-4H-cyclopenta[B]thiophene-3-carbonitrile70291-62-240 % similar

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

Same formula

2-(Propylthio)nicotinic acid175135-22-5 2,4-Dimethoxy-thiobenzamide23822-07-3 Beta-Phenylcysteine34317-61-8 2-(4-Methoxyphenoxy)ethanethioamide35370-92-4

Elsewhere

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