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

C13H11N3O4S — CID 87351841

IUPAC(2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2[nH]c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C13H11N3O4S/c1-21(18,19)20-11-8-7-10-12(15-11)16(13(17)14-10)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,17)
InChIKeyHTNRAJTZTBWOCJ-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.05
Rot. Bonds3

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

(2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate (PubChem CID 87351841) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate.

Molecular Properties

Compound Name(2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate
PubChem CID87351841
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name(2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2[nH]c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C13H11N3O4S/c1-21(18,19)20-11-8-7-10-12(15-11)16(13(17)14-10)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,17)
InChIKeyHTNRAJTZTBWOCJ-UHFFFAOYSA-N
XLogP1.05
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylanilino)-3-(4-methylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 11404740
6-amino-2-methyl-9-phenyl-7H-purin-8-one
CID 174885832
2,6-dioxo-3-phenyl-7H-purine-8-sulfonic acid
CID 130302539
5-ethyl-3-phenyl-1H-benzimidazol-2-one
CID 118974801
9-phenyl-3,7-dihydropurine-2,8-dione
CID 22923587
1-methyl-7-phenyl-5H-imidazo[4,5-f]indazol-6-one
CID 168926684
3-methyl-6-phenyl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 68654276
4-(4-chlorophenyl)-6-ethoxy-1H-pyrido[2,3-b]pyrazine-2,3-dione
CID 155343707
3-(3-bromo-4-methoxyphenyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321988
6-chloro-1-phenyl-3H-imidazo[4,5-c]pyridin-2-one
CID 163220152
6-phenyl-3-propan-2-yl-8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 68656262
3-[4-(dimethylamino)phenyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321740

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate?
The IUPAC name of (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate (CID 87351841) is (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate.
What is the SMILES notation for (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate?
The canonical SMILES for (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate is CS(=O)(=O)Oc1ccc2[nH]c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate?
The InChIKey is HTNRAJTZTBWOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-21(18,19)20-11-8-7-10-12(15-11)16(13(17)14-10)9-5-3-2-4-6-9/h2-8H,1H3,(H,14,17).
What are the key properties of (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate?
(2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate has a molecular weight of 305.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-phenyl-1H-imidazo[4,5-b]pyridin-5-yl) methanesulfonate is sourced from PubChem (CID 87351841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).