[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

C15H13BrFNO3S — CID 55404837

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO3S/c1-18(8-11-3-2-6-22-11)14(19)9-21-15(20)12-7-10(17)4-5-13(12)16/h2-7H,8-9H2,1H3
InChIKeyVZTQCTWMBWDGOK-UHFFFAOYSA-N
MW386.24 g/mol
LogP3.47
Rot. Bonds5

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 55404837) has the molecular formula C15H13BrFNO3S and a molecular weight of 386.24 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID55404837
Molecular FormulaC15H13BrFNO3S
Molecular Weight386.24 g/mol
Exact Mass384.98
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H13BrFNO3S/c1-18(8-11-3-2-6-22-11)14(19)9-21-15(20)12-7-10(17)4-5-13(12)16/h2-7H,8-9H2,1H3
InChIKeyVZTQCTWMBWDGOK-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404838
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(4-fluorophenoxy)benzoate
CID 24524313
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 30650726
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 31729782
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044
1-(2-bromo-5-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056475
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404716
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837530
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
CID 55424840
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
2-(2-methoxyphenoxy)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78762295
4-fluoro-2-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 103829573

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 55404837) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is CN(Cc1cccs1)C(=O)COC(=O)c1cc(F)ccc1Br.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is VZTQCTWMBWDGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3S/c1-18(8-11-3-2-6-22-11)14(19)9-21-15(20)12-7-10(17)4-5-13(12)16/h2-7H,8-9H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 386.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 55404837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).