2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione

C12H14N2O3S — CID 106246373

IUPAC2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCSCC(C)(O)CN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C12H14N2O3S/c1-12(17,7-18-2)6-14-10(15)8-3-4-13-5-9(8)11(14)16/h3-5,17H,6-7H2,1-2H3
InChIKeyZAUSIRUIXUNYCI-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.79
Rot. Bonds4

About 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione

2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 106246373) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID106246373
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione
SMILESCSCC(C)(O)CN1C(=O)c2ccncc2C1=O
InChIInChI=1S/C12H14N2O3S/c1-12(17,7-18-2)6-14-10(15)8-3-4-13-5-9(8)11(14)16/h3-5,17H,6-7H2,1-2H3
InChIKeyZAUSIRUIXUNYCI-UHFFFAOYSA-N
XLogP0.79
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione (CID 106246373) is 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione is CSCC(C)(O)CN1C(=O)c2ccncc2C1=O.
What is the InChIKey of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is ZAUSIRUIXUNYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-12(17,7-18-2)6-14-10(15)8-3-4-13-5-9(8)11(14)16/h3-5,17H,6-7H2,1-2H3.
What are the key properties of 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione?
2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 266.32 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 106246373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).