2-((2,6-Difluorobenzyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylic acid

C₂₄H₂₃F₂N₃O₆SCAS 1589503-95-6519.52 g/mol

Open in Covalent MOL file

Aryl halide Carbamate Carboxylic acid Nitro Tertiary amine

Properties

Molecular formula: C₂₄H₂₃F₂N₃O₆S
Molar mass: 519.52 g/mol
Exact mass: 519.1276 Da
logP: 5.52Crippen estimate
Polar surface area: 113.2 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 9

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

1589503-95-6

SMILES

CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)O

InChIKey

WIZSPFRNLVKEOT-UHFFFAOYSA-N

InChI

InChI=1S/C24H23F2N3O6S/c1-4-35-24(32)28(13-16-18(25)6-5-7-19(16)26)22-20(23(30)31)17(12-27(2)3)21(36-22)14-8-10-15(11-9-14)29(33)34/h5-11H,4,12-13H2,1-3H3,(H,30,31)

Weigh it out

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

Work with 2-((2,6-Difluorobenzyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylic acid

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-carboxylate1589503-97-883 % similar Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate308831-94-969 % similar Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate174072-89-040 % similar Ethyl-2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate308831-93-838 % similar 2-Fluoro-6-nitrobenzoic acid385-02-438 % similar 2-Ethoxy-4-nitrobenzoic acid2486-66-035 % similar Ethyl 4-nitrobenzoate99-77-435 % similar 3-Fluoro-2-nitrobenzoic acid1000339-51-434 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook