[3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate

C14H13N3O5S — CID 13392816

IUPAC[3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2[nH]c(=O)ccc2[nH]1
InChIInChI=1S/C14H13N3O5S/c1-21-11-7-8(22-23(2,19)20)3-4-9(11)13-15-10-5-6-12(18)16-14(10)17-13/h3-7H,1-2H3,(H2,15,16,17,18)
InChIKeyJIHNUJZQHHWCSN-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.27
Rot. Bonds4

About [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate

[3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate (PubChem CID 13392816) has the molecular formula C14H13N3O5S and a molecular weight of 335.34 g/mol. Its IUPAC name is [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate
PubChem CID13392816
Molecular FormulaC14H13N3O5S
Molecular Weight335.34 g/mol
Exact Mass335.06
IUPAC Name[3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate
SMILESCOc1cc(OS(C)(=O)=O)ccc1-c1nc2[nH]c(=O)ccc2[nH]1
InChIInChI=1S/C14H13N3O5S/c1-21-11-7-8(22-23(2,19)20)3-4-9(11)13-15-10-5-6-12(18)16-14(10)17-13/h3-7H,1-2H3,(H2,15,16,17,18)
InChIKeyJIHNUJZQHHWCSN-UHFFFAOYSA-N
XLogP1.27
TPSA114.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
The IUPAC name of [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate (CID 13392816) is [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate.
What is the SMILES notation for [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
The canonical SMILES for [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate is COc1cc(OS(C)(=O)=O)ccc1-c1nc2[nH]c(=O)ccc2[nH]1.
What is the InChIKey of [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
The InChIKey is JIHNUJZQHHWCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S/c1-21-11-7-8(22-23(2,19)20)3-4-9(11)13-15-10-5-6-12(18)16-14(10)17-13/h3-7H,1-2H3,(H2,15,16,17,18).
What are the key properties of [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate?
[3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate has a molecular weight of 335.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(5-oxo-1,4-dihydroimidazo[4,5-b]pyridin-2-yl)phenyl] methanesulfonate is sourced from PubChem (CID 13392816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).