methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate

C14H12BrNO3S — CID 17415993

IUPACmethyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)Cc1cccs1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)11-7-9(15)4-5-12(11)16-13(17)8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHRHQXLDUWMVSLN-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.48
Rot. Bonds4

About methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate

methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 17415993) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID17415993
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Namemethyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)Cc1cccs1
InChIInChI=1S/C14H12BrNO3S/c1-19-14(18)11-7-9(15)4-5-12(11)16-13(17)8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHRHQXLDUWMVSLN-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-chlorophenyl)-2-thiophen-2-ylacetamide
CID 62908415
methyl 5-bromo-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoate
CID 8867169
methyl 3-difluoroboranyl-4-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 44633551
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-(2-acetamidophenyl)-2-thiophen-2-ylacetamide
CID 1363852
N-(2-chloro-4,5-dimethoxyphenyl)-2-thiophen-2-ylacetamide
CID 18139931
butyl 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 24670708
[(2S)-1-amino-1-oxopropan-2-yl] 4,5-dimethoxy-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 7712053
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 16540249
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate (CID 17415993) is methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)Cc1cccs1.
What is the InChIKey of methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is HRHQXLDUWMVSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-14(18)11-7-9(15)4-5-12(11)16-13(17)8-10-3-2-6-20-10/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate?
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 354.23 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 17415993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).