methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate

C13H9BrFNO3S — CID 103714210

IUPACmethyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H9BrFNO3S/c1-19-13(18)11-10(4-5-20-11)16-12(17)7-2-3-9(15)8(14)6-7/h2-6H,1H3,(H,16,17)
InChIKeyIRPKYGAQSUQYGG-UHFFFAOYSA-N
MW358.19 g/mol
LogP3.69
Rot. Bonds3

About methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate

methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate (PubChem CID 103714210) has the molecular formula C13H9BrFNO3S and a molecular weight of 358.19 g/mol. Its IUPAC name is methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
PubChem CID103714210
Molecular FormulaC13H9BrFNO3S
Molecular Weight358.19 g/mol
Exact Mass356.95
IUPAC Namemethyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H9BrFNO3S/c1-19-13(18)11-10(4-5-20-11)16-12(17)7-2-3-9(15)8(14)6-7/h2-6H,1H3,(H,16,17)
InChIKeyIRPKYGAQSUQYGG-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylic acid
CID 107948948
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
CID 102850860
methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate
CID 43422543
3-bromo-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 103707329
3-bromo-N-(3,5-dimethoxyphenyl)-4-fluorobenzamide
CID 103706313
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]benzoate
CID 103706368
methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
CID 36943388
methyl 3-(quinoline-6-carbonylamino)thiophene-2-carboxylate
CID 2823273
methyl 3-(1H-pyrazole-4-carbonylamino)thiophene-2-carboxylate
CID 43608097
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 28881765
methyl 3-[(2-chloro-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 6470591

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate (CID 103714210) is methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is IRPKYGAQSUQYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO3S/c1-19-13(18)11-10(4-5-20-11)16-12(17)7-2-3-9(15)8(14)6-7/h2-6H,1H3,(H,16,17).
What are the key properties of methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate?
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 358.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103714210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).