Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylate

C12H10ClNO2SCAS 91076-93-6267.73 g/mol

Open in Covalent MOL file
OOSClH2N
Aryl halideEsterPrimary amine

Properties

Molecular formula
C12H10ClNO2S
Molar mass
267.73 g/mol
Exact mass
267.0121 Da
logP
3.44Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
91076-93-6
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=C(C=C2)Cl)N
InChIKey
MELGGDOYSMRBGA-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClNO2S/c1-16-12(15)11-9(14)6-10(17-11)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3

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Work with Methyl 3-amino-5-(4-chlorophenyl)thiophene-2-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

Methyl 3-amino-5-phenylthiophene-2-carboxylate100063-22-774 % similar Methyl 3-amino-5-(4-fluorophenyl)thiophene-2-carboxylate175137-08-373 % similar Methyl 2-amino-4-chlorobenzoate5900-58-358 % similar 3-Amino-5-methyl-thiophene-2-carboxylic acid methyl ester76575-71-855 % similar Methyl 2-amino-5-chlorobenzoate5202-89-153 % similar Methyl 3-amino-5-tert-butylthiophene-2-carboxylate175137-03-851 % similar Methyl 3-aminothiophene-2-carboxylate22288-78-448 % similar Methyl 4-chlorobenzoate1126-46-148 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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