Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate

C₂₄H₂₂F₂N₂O₆SCAS 308831-94-9504.50 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Ester Nitro

Properties

Molecular formula: C₂₄H₂₂F₂N₂O₆S
Molar mass: 504.50 g/mol
Exact mass: 504.1167 Da
logP: 6.25Crippen estimate
Polar surface area: 99.0 Å²
H-bond donors / acceptors: 0 / 7
Rotatable bonds: 8

Hazards

Warning

H302 Harmful if swallowed71.4% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation71.4% of notifiers
H319 Causes serious eye irritation71.4% of notifiers
H332 Harmful if inhaled14.3% of notifiers
H335 May cause respiratory irritation71.4% of notifiers
H341 Suspected of causing genetic defects28.6% of notifiers
H351 Suspected of causing cancer57.1% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

308831-94-9

SMILES

CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc([N+](=O)[O-])cc2)c1C

InChIKey

VEQKKZQAOCWPKO-UHFFFAOYSA-N

InChI

InChI=1S/C24H22F2N2O6S/c1-4-33-23(29)20-14(3)21(15-9-11-16(12-10-15)28(31)32)35-22(20)27(24(30)34-5-2)13-17-18(25)7-6-8-19(17)26/h6-12H,4-5,13H2,1-3H3

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Names and synonyms

1 names

3-Thiophenecarboxylic acid, 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-, ethyl ester

Work with Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate

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-(((2,6-difluorophenyl)methyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylate1589503-97-881 % similar 2-((2,6-Difluorobenzyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylic acid1589503-95-669 % similar Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate174072-89-059 % similar Ethyl-2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate308831-93-857 % similar Ethyl 4-nitrobenzoate99-77-442 % similar Ethyl 2-amino-6-fluoro-3-nitrobenzoate150368-37-941 % similar Ethyl m-nitrobenzoate618-98-440 % similar Ethyl 2-chloro-5-nitrobenzoate16588-17-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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