4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid

C14H10N4O2S — CID 155206085

IUPAC4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid
SMILESN#Cc1ccc2ncn(Cc3ccc(S(=O)O)cc3)c2n1
InChIInChI=1S/C14H10N4O2S/c15-7-11-3-6-13-14(17-11)18(9-16-13)8-10-1-4-12(5-2-10)21(19)20/h1-6,9H,8H2,(H,19,20)
InChIKeyZYUFSWVOXHHCPX-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.93
Rot. Bonds3

About 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid

4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid (PubChem CID 155206085) has the molecular formula C14H10N4O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid
PubChem CID155206085
Molecular FormulaC14H10N4O2S
Molecular Weight298.33 g/mol
Exact Mass298.05
IUPAC Name4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid
SMILESN#Cc1ccc2ncn(Cc3ccc(S(=O)O)cc3)c2n1
InChIInChI=1S/C14H10N4O2S/c15-7-11-3-6-13-14(17-11)18(9-16-13)8-10-1-4-12(5-2-10)21(19)20/h1-6,9H,8H2,(H,19,20)
InChIKeyZYUFSWVOXHHCPX-UHFFFAOYSA-N
XLogP1.93
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid?
The IUPAC name of 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid (CID 155206085) is 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid.
What is the SMILES notation for 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid?
The canonical SMILES for 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid is N#Cc1ccc2ncn(Cc3ccc(S(=O)O)cc3)c2n1.
What is the InChIKey of 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid?
The InChIKey is ZYUFSWVOXHHCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S/c15-7-11-3-6-13-14(17-11)18(9-16-13)8-10-1-4-12(5-2-10)21(19)20/h1-6,9H,8H2,(H,19,20).
What are the key properties of 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid?
4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid has a molecular weight of 298.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyanoimidazo[4,5-b]pyridin-3-yl)methyl]benzenesulfinic acid is sourced from PubChem (CID 155206085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).