3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine

C9H9BrN2O2S — CID 104777130

IUPAC3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine
SMILESO=S1(=O)C=CC(Nc2ccncc2Br)C1
InChIInChI=1S/C9H9BrN2O2S/c10-8-5-11-3-1-9(8)12-7-2-4-15(13,14)6-7/h1-5,7H,6H2,(H,11,12)
InChIKeyQNUVSSNRYDQZIH-UHFFFAOYSA-N
MW289.15 g/mol
LogP1.57
Rot. Bonds2

About 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine

3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine (PubChem CID 104777130) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine
PubChem CID104777130
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine
SMILESO=S1(=O)C=CC(Nc2ccncc2Br)C1
InChIInChI=1S/C9H9BrN2O2S/c10-8-5-11-3-1-9(8)12-7-2-4-15(13,14)6-7/h1-5,7H,6H2,(H,11,12)
InChIKeyQNUVSSNRYDQZIH-UHFFFAOYSA-N
XLogP1.57
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine?
The IUPAC name of 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine (CID 104777130) is 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine?
The canonical SMILES for 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine is O=S1(=O)C=CC(Nc2ccncc2Br)C1.
What is the InChIKey of 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine?
The InChIKey is QNUVSSNRYDQZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c10-8-5-11-3-1-9(8)12-7-2-4-15(13,14)6-7/h1-5,7H,6H2,(H,11,12).
What are the key properties of 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine?
3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine has a molecular weight of 289.15 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyridin-4-amine is sourced from PubChem (CID 104777130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).