methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate

C13H8BrF2NO3S — CID 25493883

IUPACmethyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Br)s2)c(F)cc1F
InChIInChI=1S/C13H8BrF2NO3S/c1-20-13(19)6-4-9(8(16)5-7(6)15)17-12(18)10-2-3-11(14)21-10/h2-5H,1H3,(H,17,18)
InChIKeyAJEIUAABWIXRDL-UHFFFAOYSA-N
MW376.18 g/mol
LogP3.83
Rot. Bonds3

About methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate

methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate (PubChem CID 25493883) has the molecular formula C13H8BrF2NO3S and a molecular weight of 376.18 g/mol. Its IUPAC name is methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate
PubChem CID25493883
Molecular FormulaC13H8BrF2NO3S
Molecular Weight376.18 g/mol
Exact Mass374.94
IUPAC Namemethyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Br)s2)c(F)cc1F
InChIInChI=1S/C13H8BrF2NO3S/c1-20-13(19)6-4-9(8(16)5-7(6)15)17-12(18)10-2-3-11(14)21-10/h2-5H,1H3,(H,17,18)
InChIKeyAJEIUAABWIXRDL-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-[3-(5-bromanylthiophen-2-yl)sulfonylpropanoylamino]benzoate
CID 9551112
Methyl 2-methyl-3-[(2-thienylcarbonyl)amino]benzoate
CID 888367
Dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate
CID 748515
Methyl 3-[(2-thiophen-3-ylacetyl)amino]benzoate
CID 2406102
Methyl 2-{3-[(5-bromothiophen-2-YL)sulfonyl]propanamido}benzoate
CID 9551134
Ethyl 3-[(2-thienylcarbonyl)amino]benzoate
CID 649213
Methyl 3-[(2-bromobenzoyl)amino]-2-thiophenecarboxylate
CID 2163866
Methyl 3-(1-benzothiophene-2-carbonylamino)benzoate
CID 30754380
Methyl 3-(thiophene-2-carbonylcarbamoylamino)benzoate
CID 2806359
Methyl 2-methyl-3-[(thiophen-2-ylacetyl)amino]benzoate
CID 888257
Methyl 3-(5-bromothiophene-2-carboxamido)-5-phenylthiophene-2-carboxylate
CID 5018015
Ethyl 4-(5-bromothiophene-2-carboxamido)benzoate
CID 5201042

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate (CID 25493883) is methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)c2ccc(Br)s2)c(F)cc1F.
What is the InChIKey of methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate?
The InChIKey is AJEIUAABWIXRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO3S/c1-20-13(19)6-4-9(8(16)5-7(6)15)17-12(18)10-2-3-11(14)21-10/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate?
methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate has a molecular weight of 376.18 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-bromothiophene-2-carbonyl)amino]-2,4-difluorobenzoate is sourced from PubChem (CID 25493883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).