[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate

C14H11BrFNO3S — CID 8837401

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)NCc1cccs1
InChIInChI=1S/C14H11BrFNO3S/c15-12-6-9(16)3-4-11(12)14(19)20-8-13(18)17-7-10-2-1-5-21-10/h1-6H,7-8H2,(H,17,18)
InChIKeyZRMORIRRYQCCDV-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.12
Rot. Bonds5

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837401) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837401
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1Br)NCc1cccs1
InChIInChI=1S/C14H11BrFNO3S/c15-12-6-9(16)3-4-11(12)14(19)20-8-13(18)17-7-10-2-1-5-21-10/h1-6H,7-8H2,(H,17,18)
InChIKeyZRMORIRRYQCCDV-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837303
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2364701
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-amino-4-fluorobenzoate
CID 24501401
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] naphthalene-1-carboxylate
CID 2364071
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837292
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2620415
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837445
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
1-(2-bromo-4-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056276
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate (CID 8837401) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1Br)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is ZRMORIRRYQCCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/c15-12-6-9(16)3-4-11(12)14(19)20-8-13(18)17-7-10-2-1-5-21-10/h1-6H,7-8H2,(H,17,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 372.22 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).