3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid

C14H11BrN2O3S — CID 63112831

IUPAC3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccncc1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H11BrN2O3S/c15-11-3-1-2-10(14(19)20)13(11)17-12(18)8-21-9-4-6-16-7-5-9/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyHGOLHMBWUQAVDH-UHFFFAOYSA-N
MW367.22 g/mol
LogP3.27
Rot. Bonds5

About 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid

3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid (PubChem CID 63112831) has the molecular formula C14H11BrN2O3S and a molecular weight of 367.22 g/mol. Its IUPAC name is 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid
PubChem CID63112831
Molecular FormulaC14H11BrN2O3S
Molecular Weight367.22 g/mol
Exact Mass365.97
IUPAC Name3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid
SMILESO=C(CSc1ccncc1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H11BrN2O3S/c15-11-3-1-2-10(14(19)20)13(11)17-12(18)8-21-9-4-6-16-7-5-9/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyHGOLHMBWUQAVDH-UHFFFAOYSA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid (CID 63112831) is 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid is O=C(CSc1ccncc1)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
The InChIKey is HGOLHMBWUQAVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3S/c15-11-3-1-2-10(14(19)20)13(11)17-12(18)8-21-9-4-6-16-7-5-9/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid?
3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid has a molecular weight of 367.22 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-pyridin-4-ylsulfanylacetyl)amino]benzoic acid is sourced from PubChem (CID 63112831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).