methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate

C13H15N3O3S — CID 106905049

IUPACmethyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2ncc(CO)n2C)n1
InChIInChI=1S/C13H15N3O3S/c1-16-10(7-17)6-14-13(16)20-8-9-4-3-5-11(15-9)12(18)19-2/h3-6,17H,7-8H2,1-2H3
InChIKeyVYZDRBJMISZAKO-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.39
Rot. Bonds5

About methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate

methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate (PubChem CID 106905049) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate
PubChem CID106905049
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Namemethyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CSc2ncc(CO)n2C)n1
InChIInChI=1S/C13H15N3O3S/c1-16-10(7-17)6-14-13(16)20-8-9-4-3-5-11(15-9)12(18)19-2/h3-6,17H,7-8H2,1-2H3
InChIKeyVYZDRBJMISZAKO-UHFFFAOYSA-N
XLogP1.39
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 66149831
methyl 6-(2-hydroxyethyl)pyridine-2-carboxylate
CID 55267203
methyl 6-(methylsulfanylmethylsulfanylmethyl)pyridine-2-carboxylate
CID 175489216
methyl 6-(iodomethyl)pyridine-2-carboxylate
CID 66524325
methyl 6-[(2-amino-3-methylphenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903901
1-[6-(hydroxymethyl)-2-pyridinyl]ethanone;methyl 6-acetylpyridine-2-carboxylate
CID 161351278
methyl 6-(methoxymethyl)pyridine-2-carboxylate
CID 58850086
methyl 6-ethylpyridine-2-carboxylate;propane
CID 142320367
methyl 3-[[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 7115154
[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 106994866
methyl 6-[(2-amino-5-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903905
methyl 6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylate
CID 106903876

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate (CID 106905049) is methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate is COC(=O)c1cccc(CSc2ncc(CO)n2C)n1.
What is the InChIKey of methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
The InChIKey is VYZDRBJMISZAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-16-10(7-17)6-14-13(16)20-8-9-4-3-5-11(15-9)12(18)19-2/h3-6,17H,7-8H2,1-2H3.
What are the key properties of methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate?
methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 106905049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).