2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid

C14H13BrN2O3S — CID 115296717

IUPAC2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(Br)c(C(=O)O)c1)c1cccs1
InChIInChI=1S/C14H13BrN2O3S/c1-8(12-3-2-6-21-12)16-14(20)17-9-4-5-11(15)10(7-9)13(18)19/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWYVZACUAZCUHSF-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.09
Rot. Bonds4

About 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid

2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid (PubChem CID 115296717) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid
PubChem CID115296717
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid
SMILESCC(NC(=O)Nc1ccc(Br)c(C(=O)O)c1)c1cccs1
InChIInChI=1S/C14H13BrN2O3S/c1-8(12-3-2-6-21-12)16-14(20)17-9-4-5-11(15)10(7-9)13(18)19/h2-8H,1H3,(H,18,19)(H2,16,17,20)
InChIKeyWYVZACUAZCUHSF-UHFFFAOYSA-N
XLogP4.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 1158599
1-phenyl-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 1158597
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81409009
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-bromo-5-(but-3-en-2-ylcarbamoylamino)benzoic acid
CID 113480363
1-(3-ethylphenyl)-3-(1-thiophen-2-ylethyl)urea
CID 47133131
2-bromo-5-methyl-N-(1-thiophen-2-ylethyl)benzamide
CID 80958201
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]benzoic acid
CID 115296955
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid (CID 115296717) is 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid is CC(NC(=O)Nc1ccc(Br)c(C(=O)O)c1)c1cccs1.
What is the InChIKey of 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid?
The InChIKey is WYVZACUAZCUHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-8(12-3-2-6-21-12)16-14(20)17-9-4-5-11(15)10(7-9)13(18)19/h2-8H,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid?
2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid has a molecular weight of 369.24 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1-thiophen-2-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115296717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).