3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid

C13H10Br2N2O3S — CID 63244637

IUPAC3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccsc1)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H10Br2N2O3S/c14-8-3-9(12(18)19)11(10(15)4-8)17-13(20)16-5-7-1-2-21-6-7/h1-4,6H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyPMQZPKFPTMXUES-UHFFFAOYSA-N
MW434.11 g/mol
LogP4.29
Rot. Bonds4

About 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid

3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 63244637) has the molecular formula C13H10Br2N2O3S and a molecular weight of 434.11 g/mol. Its IUPAC name is 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID63244637
Molecular FormulaC13H10Br2N2O3S
Molecular Weight434.11 g/mol
Exact Mass431.88
IUPAC Name3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccsc1)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C13H10Br2N2O3S/c14-8-3-9(12(18)19)11(10(15)4-8)17-13(20)16-5-7-1-2-21-6-7/h1-4,6H,5H2,(H,18,19)(H2,16,17,20)
InChIKeyPMQZPKFPTMXUES-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244279
5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244723
1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 78874516
3,5-dibromo-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 63112343
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
CID 102822963
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431244
2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 115296801
3-bromo-2-[(2-thiophen-3-ylacetyl)amino]benzoic acid
CID 55176730
3,5-dibromo-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 63958629

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid (CID 63244637) is 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccsc1)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is PMQZPKFPTMXUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3S/c14-8-3-9(12(18)19)11(10(15)4-8)17-13(20)16-5-7-1-2-21-6-7/h1-4,6H,5H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 434.11 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63244637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).