[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate

C18H19FN2O5S — CID 7651396

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1CC
InChIInChI=1S/C18H19FN2O5S/c1-3-5-15-11(4-2)8-16(27-15)18(23)26-10-17(22)20-14-9-12(21(24)25)6-7-13(14)19/h6-9H,3-5,10H2,1-2H3,(H,20,22)
InChIKeyMYALSMJLRKEMRB-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.11
Rot. Bonds8

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate (PubChem CID 7651396) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
PubChem CID7651396
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
SMILESCCCc1sc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1CC
InChIInChI=1S/C18H19FN2O5S/c1-3-5-15-11(4-2)8-16(27-15)18(23)26-10-17(22)20-14-9-12(21(24)25)6-7-13(14)19/h6-9H,3-5,10H2,1-2H3,(H,20,22)
InChIKeyMYALSMJLRKEMRB-UHFFFAOYSA-N
XLogP4.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146952
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
(2-anilino-2-oxoethyl) 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651356
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651341
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651248
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 41232959

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate (CID 7651396) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate is CCCc1sc(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1CC.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
The InChIKey is MYALSMJLRKEMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-3-5-15-11(4-2)8-16(27-15)18(23)26-10-17(22)20-14-9-12(21(24)25)6-7-13(14)19/h6-9H,3-5,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate is sourced from PubChem (CID 7651396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).