methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate

C17H15N3O4S — CID 50901709

IUPACmethyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1nc2c(cc1C(=O)c1ccccc1O)n(C)c(=S)n2C
InChIInChI=1S/C17H15N3O4S/c1-19-11-8-10(14(22)9-6-4-5-7-12(9)21)13(16(23)24-3)18-15(11)20(2)17(19)25/h4-8,21H,1-3H3
InChIKeyGEYCMYLSILYBDN-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.36
Rot. Bonds3

About methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate

methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 50901709) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
PubChem CID50901709
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Namemethyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1nc2c(cc1C(=O)c1ccccc1O)n(C)c(=S)n2C
InChIInChI=1S/C17H15N3O4S/c1-19-11-8-10(14(22)9-6-4-5-7-12(9)21)13(16(23)24-3)18-15(11)20(2)17(19)25/h4-8,21H,1-3H3
InChIKeyGEYCMYLSILYBDN-UHFFFAOYSA-N
XLogP2.36
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
CID 50901736
methyl 5-(2-hydroxybenzoyl)-3-oxo-2-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylate
CID 50901707
methyl 3-(2-hydroxybenzoyl)-1-methyl-2-oxoquinoline-5-carboxylate
CID 54758169
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-hydroxybenzoate;urea
CID 174888687
dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate
CID 10041105
(2-hydroxy-5-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 12761367
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
methyl 2-hydroxybenzoate;pyrimidine
CID 157250950
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate (CID 50901709) is methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1nc2c(cc1C(=O)c1ccccc1O)n(C)c(=S)n2C.
What is the InChIKey of methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is GEYCMYLSILYBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-19-11-8-10(14(22)9-6-4-5-7-12(9)21)13(16(23)24-3)18-15(11)20(2)17(19)25/h4-8,21H,1-3H3.
What are the key properties of methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 357.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 50901709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).