methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate

C13H16BrN3O2S — CID 79306983

IUPACmethyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C13H16BrN3O2S/c1-7(2)4-10(12(18)19-3)17-11-9(16-13(17)20)5-8(14)6-15-11/h5-7,10H,4H2,1-3H3,(H,16,20)
InChIKeyGBTNKMMMJHCOOK-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate

methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate (PubChem CID 79306983) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate
PubChem CID79306983
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Namemethyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1c(=S)[nH]c2cc(Br)cnc21
InChIInChI=1S/C13H16BrN3O2S/c1-7(2)4-10(12(18)19-3)17-11-9(16-13(17)20)5-8(14)6-15-11/h5-7,10H,4H2,1-3H3,(H,16,20)
InChIKeyGBTNKMMMJHCOOK-UHFFFAOYSA-N
XLogP3.62
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate?
The IUPAC name of methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate (CID 79306983) is methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate is COC(=O)C(CC(C)C)n1c(=S)[nH]c2cc(Br)cnc21.
What is the InChIKey of methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate?
The InChIKey is GBTNKMMMJHCOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-7(2)4-10(12(18)19-3)17-11-9(16-13(17)20)5-8(14)6-15-11/h5-7,10H,4H2,1-3H3,(H,16,20).
What are the key properties of methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate?
methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate has a molecular weight of 358.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-4-methylpentanoate is sourced from PubChem (CID 79306983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).