methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate

C10H14N2O3S — CID 114409757

IUPACmethyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(SCCCO)n1
InChIInChI=1S/C10H14N2O3S/c1-15-10(14)8-4-3-7(11)9(12-8)16-6-2-5-13/h3-4,13H,2,5-6,11H2,1H3
InChIKeyTUCZJSANPMZRLQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.92
Rot. Bonds5

About methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate

methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate (PubChem CID 114409757) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate
PubChem CID114409757
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(N)c(SCCCO)n1
InChIInChI=1S/C10H14N2O3S/c1-15-10(14)8-4-3-7(11)9(12-8)16-6-2-5-13/h3-4,13H,2,5-6,11H2,1H3
InChIKeyTUCZJSANPMZRLQ-UHFFFAOYSA-N
XLogP0.92
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(3-hydroxypropylsulfanyl)benzoate
CID 66128946
methyl 5-amino-6-(2-hydroxyethoxy)pyridine-2-carboxylate
CID 114408695
methyl 5-amino-6-cyclopentylsulfanylpyridine-2-carboxylate
CID 114409662
methyl 5-amino-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 114406704
methyl 5-amino-6-iodopyridine-2-carboxylate
CID 53485922
methyl 5-amino-6-(4-methylpyrimidin-2-yl)sulfanylpyridine-2-carboxylate
CID 114409595
methyl 5-amino-6-(4-methylsulfanylbutylamino)pyridine-2-carboxylate
CID 114407989
methyl 5-amino-6-[butyl(2-hydroxyethyl)amino]pyridine-2-carboxylate
CID 114405754
5-amino-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114409789
methyl 5-amino-2-(3-hydroxypropylsulfanyl)benzoate
CID 66129162
methyl 5-amino-6-(4-methylpentan-2-yloxy)pyridine-2-carboxylate
CID 114408539
methyl 5-amino-6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylate
CID 114409353

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate (CID 114409757) is methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate is COC(=O)c1ccc(N)c(SCCCO)n1.
What is the InChIKey of methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate?
The InChIKey is TUCZJSANPMZRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-15-10(14)8-4-3-7(11)9(12-8)16-6-2-5-13/h3-4,13H,2,5-6,11H2,1H3.
What are the key properties of methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate?
methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-(3-hydroxypropylsulfanyl)pyridine-2-carboxylate is sourced from PubChem (CID 114409757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).