[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C14H11BrFNO3S — CID 2502981

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)s1
InChIInChI=1S/C14H11BrFNO3S/c1-8-2-5-12(21-8)14(19)20-7-13(18)17-11-4-3-9(15)6-10(11)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZDJBCIWTWSMIBG-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.75
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2502981) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2502981
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)s1
InChIInChI=1S/C14H11BrFNO3S/c1-8-2-5-12(21-8)14(19)20-7-13(18)17-11-4-3-9(15)6-10(11)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZDJBCIWTWSMIBG-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801118
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966145
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23766783
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582246
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2643782
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2335919
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672481

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2502981) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)s1.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is ZDJBCIWTWSMIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/c1-8-2-5-12(21-8)14(19)20-7-13(18)17-11-4-3-9(15)6-10(11)16/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).