[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

C20H15FN2O5S — CID 7735431

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C20H15FN2O5S/c1-12-2-4-13(5-3-12)15-8-9-29-19(15)20(25)28-11-18(24)22-17-10-14(23(26)27)6-7-16(17)21/h2-10H,11H2,1H3,(H,22,24)
InChIKeyBFDCYKHEOLLXHP-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.57
Rot. Bonds6

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 7735431) has the molecular formula C20H15FN2O5S and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID7735431
Molecular FormulaC20H15FN2O5S
Molecular Weight414.41 g/mol
Exact Mass414.07
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIInChI=1S/C20H15FN2O5S/c1-12-2-4-13(5-3-12)15-8-9-29-19(15)20(25)28-11-18(24)22-17-10-14(23(26)27)6-7-16(17)21/h2-10H,11H2,1H3,(H,22,24)
InChIKeyBFDCYKHEOLLXHP-UHFFFAOYSA-N
XLogP4.57
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.57
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] 4-methylbenzoate
CID 2506674
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735355
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146952
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 41081758
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 7804955

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 7735431) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is BFDCYKHEOLLXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5S/c1-12-2-4-13(5-3-12)15-8-9-29-19(15)20(25)28-11-18(24)22-17-10-14(23(26)27)6-7-16(17)21/h2-10H,11H2,1H3,(H,22,24).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 414.41 g/mol, XLogP of 4.57, 6 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] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 7735431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).