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'}

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

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Related Compounds

ethyl 2-{6-bromo-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridin-3-yl}acetate
CID 50988009
Diethyl 2,2'-(6-bromo-2-oxo1h-imidazo[4,5-b]pyridine-1,3(2h)-diyl)diacetate
CID 169502508
6-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79305885
Methyl 2-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methylpentanoate
CID 114046540
6-bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 114126816
methyl (2R)-2-[(2-amino-5-bromo-3-pyridinyl)-methylamino]propanoate
CID 68410563
Methyl 6-bromo-1,2-dihydro-2-oxo-3H-imidazo[4,5-b]pyridine-3-acetate
CID 68521467
Ethyl 2-(6-bromo-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)acetate
CID 70927429
2-[(3-Amino-5-bromo-2-pyridinyl)amino]ethyl butanoate
CID 91500720
ethyl 2-[6-(bromomethyl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]acetate
CID 91612232
[1-(3-Amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
CID 118393461
[(2R)-1-(3-amino-5-bromo-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
CID 118393463

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).