5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

C12H9BrN2O4S — CID 63942163

IUPAC5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)o1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrN2O4S/c13-7-1-3-9(14-5-7)15-10(16)6-20-11-4-2-8(19-11)12(17)18/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyKGFHONMOAPLNMK-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.87
Rot. Bonds5

About 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid

5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (PubChem CID 63942163) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
PubChem CID63942163
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(CSc1ccc(C(=O)O)o1)Nc1ccc(Br)cn1
InChIInChI=1S/C12H9BrN2O4S/c13-7-1-3-9(14-5-7)15-10(16)6-20-11-4-2-8(19-11)12(17)18/h1-5H,6H2,(H,17,18)(H,14,15,16)
InChIKeyKGFHONMOAPLNMK-UHFFFAOYSA-N
XLogP2.87
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid (CID 63942163) is 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is O=C(CSc1ccc(C(=O)O)o1)Nc1ccc(Br)cn1.
What is the InChIKey of 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is KGFHONMOAPLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c13-7-1-3-9(14-5-7)15-10(16)6-20-11-4-2-8(19-11)12(17)18/h1-5H,6H2,(H,17,18)(H,14,15,16).
What are the key properties of 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid?
5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 357.19 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63942163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).