Ethyl-2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

C₁₇H₁₈N₂O₆SCAS 308831-93-8378.40 g/mol

Open in Covalent MOL file

Carbamate Ester Nitro

Properties

Molecular formula: C₁₇H₁₈N₂O₆S
Molar mass: 378.40 g/mol
Exact mass: 378.0886 Da
logP: 4.38Crippen estimate
Polar surface area: 107.8 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers
H341 Suspected of causing genetic defects33.3% of notifiers
H351 Suspected of causing cancer66.7% 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

308831-93-8

SMILES

CCOC(=O)C1=C(SC(=C1C)C2=CC=C(C=C2)[N+](=O)[O-])NC(=O)OCC

InChIKey

JKWXCLIILRALMG-UHFFFAOYSA-N

InChI

InChI=1S/C17H18N2O6S/c1-4-24-16(20)13-10(3)14(26-15(13)18-17(21)25-5-2)11-6-8-12(9-7-11)19(22)23/h6-9H,4-5H2,1-3H3,(H,18,21)

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Names and synonyms

1 names

Ethyl 2-((ethoxycarbonyl)amino)-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate

Work with Ethyl-2-((ethoxycarbonyl)amino)-4-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

Ethyl 2-amino-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate174072-89-071 % similar Ethyl 2-[[(2,6-difluorophenyl)methyl](ethoxycarbonyl)amino]-4-methyl-5-(4-nitrophenyl)-3-thiophenecarboxylate308831-94-957 % similar Ethyl 4-nitrobenzoate99-77-451 % similar Ethyl 2-(((2,6-difluorophenyl)methyl)(ethoxycarbonyl)amino)-4-((dimethylamino)methyl)-5-(4-nitrophenyl)thiophene-3-carboxylate1589503-97-846 % similar Ethyl 2-chloro-5-nitrobenzoate16588-17-345 % similar Ethyl m-nitrobenzoate618-98-445 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-143 % similar Ethyl 3,5-dinitrobenzoate618-71-343 % similar

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

Same formula

Carbenicillin4697-36-3

Elsewhere

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