Ethyl 2-(((2,6-difluorophenyl)methyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylate

C₂₆H₂₇F₂N₃O₆SCAS 1589503-97-8547.57 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Ester Nitro Tertiary amine

Properties

Molecular formula: C₂₆H₂₇F₂N₃O₆S
Molar mass: 547.57 g/mol
Exact mass: 547.1589 Da
logP: 6.00Crippen estimate
Polar surface area: 102.2 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 10

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H351 Suspected of causing cancer100% of notifiers

Aggregated from 6 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, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1589503-97-8

SMILES

CCOC(=O)C1=C(SC(=C1CN(C)C)C2=CC=C(C=C2)[N+](=O)[O-])N(CC3=C(C=CC=C3F)F)C(=O)OCC

InChIKey

RXZAFTDZUPTIRJ-UHFFFAOYSA-N

InChI

InChI=1S/C26H27F2N3O6S/c1-5-36-25(32)22-19(14-29(3)4)23(16-10-12-17(13-11-16)31(34)35)38-24(22)30(26(33)37-6-2)15-18-20(27)8-7-9-21(18)28/h7-13H,5-6,14-15H2,1-4H3

Weigh it out

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

Names and synonyms

1 names

Chemtrue-rl-N5

Work with Ethyl 2-(((2,6-difluorophenyl)methyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)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

2-((2,6-Difluorobenzyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylic acid1589503-95-683 % similar Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate308831-94-981 % similar Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate174072-89-048 % similar Ethyl-2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate308831-93-846 % similar Ethyl 4-nitrobenzoate99-77-442 % similar Ethyl 2-amino-6-fluoro-3-nitrobenzoate150368-37-940 % similar Ethyl m-nitrobenzoate618-98-439 % similar Ethyl 2-chloro-5-nitrobenzoate16588-17-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook