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

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)

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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 2-Fluoro-6-nitrobenzoic acid385-02-438 % similar Ethyl 4-nitrobenzoate99-77-435 % similar 2-Fluoro-4-nitrobenzoic acid403-24-734 % similar Ethyl p-nitrophenylacetate5445-26-134 % similar 5-(4-Nitrophenyl)-2-furancarboxylic acid28123-73-133 % similar

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

Elsewhere

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