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

C16H15BrFNO3S — CID 7801118

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)sc1C
InChIInChI=1S/C16H15BrFNO3S/c1-3-10-6-14(23-9(10)2)16(21)22-8-15(20)19-13-5-4-11(17)7-12(13)18/h4-7H,3,8H2,1-2H3,(H,19,20)
InChIKeyPDMFJYJEFBLCKF-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.32
Rot. Bonds5

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

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 7801118) has the molecular formula C16H15BrFNO3S and a molecular weight of 400.27 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID7801118
Molecular FormulaC16H15BrFNO3S
Molecular Weight400.27 g/mol
Exact Mass398.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)sc1C
InChIInChI=1S/C16H15BrFNO3S/c1-3-10-6-14(23-9(10)2)16(21)22-8-15(20)19-13-5-4-11(17)7-12(13)18/h4-7H,3,8H2,1-2H3,(H,19,20)
InChIKeyPDMFJYJEFBLCKF-UHFFFAOYSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502981
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847473
[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-methoxycarbonylanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847451
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502889
[2-(4-cyanoanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847482
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23766783
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethyl-5-methylthiophene-2-carboxamide
CID 27781375
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate (CID 7801118) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)sc1C.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is PDMFJYJEFBLCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO3S/c1-3-10-6-14(23-9(10)2)16(21)22-8-15(20)19-13-5-4-11(17)7-12(13)18/h4-7H,3,8H2,1-2H3,(H,19,20).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 4.32, 5 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] 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 7801118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).