chempirical

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
OOSNN+OO−NFFOO
Aryl halideCarbamateEsterNitroTertiary 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 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
10

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

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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 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 Ethyl 4-fluoro-3-nitrobenzoate367-80-638 % similar

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

Elsewhere

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