methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate

C13H16N2O3S — CID 95135313

IUPACmethyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate
SMILESCOC(=O)[C@@H](CCSC)N1Cc2ncccc2C1=O
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)11(5-7-19-2)15-8-10-9(12(15)16)4-3-6-14-10/h3-4,6,11H,5,7-8H2,1-2H3/t11-/m1/s1
InChIKeyWRAKMMDZDLYTKM-LLVKDONJSA-N
MW280.35 g/mol
LogP1.33
Rot. Bonds5

About methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate

methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate (PubChem CID 95135313) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate
PubChem CID95135313
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate
SMILESCOC(=O)[C@@H](CCSC)N1Cc2ncccc2C1=O
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)11(5-7-19-2)15-8-10-9(12(15)16)4-3-6-14-10/h3-4,6,11H,5,7-8H2,1-2H3/t11-/m1/s1
InChIKeyWRAKMMDZDLYTKM-LLVKDONJSA-N
XLogP1.33
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate with MolForge

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Related Compounds

methyl (2S)-4-methylsulfanyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoate
CID 11782448
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
CID 10588807
6-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50955652
methyl (2S)-2-[2-(hydroxymethyl)pyrrol-1-yl]-4-methylsulfanylbutanoate
CID 142750639
6-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92974392
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7855604
methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate
CID 170060641
6-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 50950727
dimethyl (2S)-2-(4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)pentanedioate
CID 10685411
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 9328243
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate?
The IUPAC name of methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate (CID 95135313) is methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate.
What is the SMILES notation for methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate?
The canonical SMILES for methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate is COC(=O)[C@@H](CCSC)N1Cc2ncccc2C1=O.
What is the InChIKey of methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate?
The InChIKey is WRAKMMDZDLYTKM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-13(17)11(5-7-19-2)15-8-10-9(12(15)16)4-3-6-14-10/h3-4,6,11H,5,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate?
methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate has a molecular weight of 280.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate is sourced from PubChem (CID 95135313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).