methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate

C12H12N2O4S — CID 10588807

IUPACmethyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H12N2O4S/c1-18-12(17)8(6-19-2)14-10(15)7-4-3-5-13-9(7)11(14)16/h3-5,8H,6H2,1-2H3/t8-/m0/s1
InChIKeyXKPSWLBSNLMDJJ-QMMMGPOBSA-N
MW280.31 g/mol
LogP0.58
Rot. Bonds4

About methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate

methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate (PubChem CID 10588807) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
PubChem CID10588807
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Namemethyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC)N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C12H12N2O4S/c1-18-12(17)8(6-19-2)14-10(15)7-4-3-5-13-9(7)11(14)16/h3-5,8H,6H2,1-2H3/t8-/m0/s1
InChIKeyXKPSWLBSNLMDJJ-QMMMGPOBSA-N
XLogP0.58
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methoxypropanoic acid
CID 81078669
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-4-methoxybutanoic acid
CID 62478453
methyl 2-[(2R)-1-methoxy-3-methylsulfanyl-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 10711970
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid
CID 54892623
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl (2R)-4-methylsulfanyl-2-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)butanoate
CID 95135313
dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate
CID 10939541
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 60998121
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
6-methoxypyrrolo[3,4-b]pyridine-5,7-dione
CID 59172841

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate (CID 10588807) is methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate is COC(=O)[C@H](CSC)N1C(=O)c2cccnc2C1=O.
What is the InChIKey of methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate?
The InChIKey is XKPSWLBSNLMDJJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-18-12(17)8(6-19-2)14-10(15)7-4-3-5-13-9(7)11(14)16/h3-5,8H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate?
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate has a molecular weight of 280.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate is sourced from PubChem (CID 10588807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).