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

C18H17N3O4S — CID 50901736

IUPACmethyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
SMILESCCn1c(=S)n(C)c2cc(C(=O)c3ccccc3O)c(C(=O)OC)nc21
InChIInChI=1S/C18H17N3O4S/c1-4-21-16-12(20(2)18(21)26)9-11(14(19-16)17(24)25-3)15(23)10-7-5-6-8-13(10)22/h5-9,22H,4H2,1-3H3
InChIKeySKGAYSVUFHFUAJ-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.85
Rot. Bonds4

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

methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 50901736) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
PubChem CID50901736
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Namemethyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
SMILESCCn1c(=S)n(C)c2cc(C(=O)c3ccccc3O)c(C(=O)OC)nc21
InChIInChI=1S/C18H17N3O4S/c1-4-21-16-12(20(2)18(21)26)9-11(14(19-16)17(24)25-3)15(23)10-7-5-6-8-13(10)22/h5-9,22H,4H2,1-3H3
InChIKeySKGAYSVUFHFUAJ-UHFFFAOYSA-N
XLogP2.85
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.85
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 6-(2-hydroxybenzoyl)-1,3-dimethyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate
CID 50901709
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
diethyl 9-ethylpyrido[2,3-b]indole-2,3-dicarboxylate
CID 15309070
dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate
CID 10041105
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
methyl 1-ethyl-6-fluorobenzimidazole-2-carboxylate
CID 112617601
methyl 1-[2-(diethylamino)ethyl]-7-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrido[2,3-d]pyrimidine-6-carboxylate
CID 134914526
2,3-diethyl-5-methylpyrazine;methyl 2-hydroxybenzoate
CID 162249956
methyl 2-hydroxybenzoate;urea
CID 174888687

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate (CID 50901736) is methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate is CCn1c(=S)n(C)c2cc(C(=O)c3ccccc3O)c(C(=O)OC)nc21.
What is the InChIKey of methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is SKGAYSVUFHFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-4-21-16-12(20(2)18(21)26)9-11(14(19-16)17(24)25-3)15(23)10-7-5-6-8-13(10)22/h5-9,22H,4H2,1-3H3.
What are the key properties of methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate?
methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-6-(2-hydroxybenzoyl)-1-methyl-2-sulfanylideneimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 50901736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).