methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate

C12H14N2O3S — CID 63835303

IUPACmethyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1nc2ccccn2c1CO
InChIInChI=1S/C12H14N2O3S/c1-17-11(16)5-7-18-12-9(8-15)14-6-3-2-4-10(14)13-12/h2-4,6,15H,5,7-8H2,1H3
InChIKeySDBYUBVKLQKMIQ-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.48
Rot. Bonds5

About methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate

methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate (PubChem CID 63835303) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate
PubChem CID63835303
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1nc2ccccn2c1CO
InChIInChI=1S/C12H14N2O3S/c1-17-11(16)5-7-18-12-9(8-15)14-6-3-2-4-10(14)13-12/h2-4,6,15H,5,7-8H2,1H3
InChIKeySDBYUBVKLQKMIQ-UHFFFAOYSA-N
XLogP1.48
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(aminomethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylacetate
CID 63808201
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
methyl 2-[3-[(cyclopropylamino)methyl]imidazo[1,2-a]pyridin-2-yl]sulfanylacetate
CID 63808202
[2-(cyclopentylmethylsulfanyl)imidazo[1,2-a]pyridin-3-yl]methanol
CID 63835629
[2-(2-bromophenyl)sulfanylimidazo[1,2-a]pyridin-3-yl]methanol
CID 63813270
2-(3-methoxypropylsulfanyl)imidazo[1,2-a]pyridine-3-carboxylic acid
CID 55259386
3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 63835596
methyl 3-bromoimidazo[1,2-a]pyridine-2-carboxylate;dihydrobromide
CID 75531045
[2-(2-fluorophenyl)sulfanylimidazo[1,2-a]pyridin-3-yl]methanol
CID 63813667
(2-cyclohexylsulfanylimidazo[1,2-a]pyridin-3-yl)methanol
CID 63835845
[2-(oxetan-3-ylsulfanyl)imidazo[1,2-a]pyridin-3-yl]methanol
CID 79333805
[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]imidazo[1,2-a]pyridin-3-yl]methanol
CID 102926184

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate (CID 63835303) is methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate is COC(=O)CCSc1nc2ccccn2c1CO.
What is the InChIKey of methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate?
The InChIKey is SDBYUBVKLQKMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-17-11(16)5-7-18-12-9(8-15)14-6-3-2-4-10(14)13-12/h2-4,6,15H,5,7-8H2,1H3.
What are the key properties of methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate?
methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate has a molecular weight of 266.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]sulfanylpropanoate is sourced from PubChem (CID 63835303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).