4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid

C13H11BrN2O3S — CID 63244279

IUPAC4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccsc1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H11BrN2O3S/c14-9-1-2-10(12(17)18)11(5-9)16-13(19)15-6-8-3-4-20-7-8/h1-5,7H,6H2,(H,17,18)(H2,15,16,19)
InChIKeyYRKNYSVLUNEWLE-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.53
Rot. Bonds4

About 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid

4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 63244279) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID63244279
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccsc1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H11BrN2O3S/c14-9-1-2-10(12(17)18)11(5-9)16-13(19)15-6-8-3-4-20-7-8/h1-5,7H,6H2,(H,17,18)(H2,15,16,19)
InChIKeyYRKNYSVLUNEWLE-UHFFFAOYSA-N
XLogP3.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244637
5-chloro-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244723
4-chloro-2-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475728
4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
CID 107029559
4-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 61187529
4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
5-bromo-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]benzoic acid
CID 106382748
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 78874516
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
CID 106239393
1-benzyl-3-(5-bromo-2-fluorophenyl)urea
CID 103658658

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid (CID 63244279) is 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccsc1)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is YRKNYSVLUNEWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c14-9-1-2-10(12(17)18)11(5-9)16-13(19)15-6-8-3-4-20-7-8/h1-5,7H,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid?
4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 355.21 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63244279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).