(3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione

C13H18N2O2S — CID 129368897

IUPAC(3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione
SMILESCS[C@@H]1c2c(cc(=O)[nH]c2C(C)(C)C)C(=O)N1C
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)10-9-7(6-8(16)14-10)11(17)15(4)12(9)18-5/h6,12H,1-5H3,(H,14,16)/t12-/m1/s1
InChIKeyZBJPBODGLQHGCA-GFCCVEGCSA-N
MW266.37 g/mol
LogP2.12
Rot. Bonds1

About (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione

(3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione (PubChem CID 129368897) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione.

Molecular Properties

Compound Name(3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione
PubChem CID129368897
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione
SMILESCS[C@@H]1c2c(cc(=O)[nH]c2C(C)(C)C)C(=O)N1C
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)10-9-7(6-8(16)14-10)11(17)15(4)12(9)18-5/h6,12H,1-5H3,(H,14,16)/t12-/m1/s1
InChIKeyZBJPBODGLQHGCA-GFCCVEGCSA-N
XLogP2.12
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione?
The IUPAC name of (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione (CID 129368897) is (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione.
What is the SMILES notation for (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione?
The canonical SMILES for (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione is CS[C@@H]1c2c(cc(=O)[nH]c2C(C)(C)C)C(=O)N1C.
What is the InChIKey of (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione?
The InChIKey is ZBJPBODGLQHGCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)10-9-7(6-8(16)14-10)11(17)15(4)12(9)18-5/h6,12H,1-5H3,(H,14,16)/t12-/m1/s1.
What are the key properties of (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione?
(3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione has a molecular weight of 266.37 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-tert-butyl-2-methyl-3-methylsulfanyl-3,5-dihydropyrrolo[3,4-c]pyridine-1,6-dione is sourced from PubChem (CID 129368897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).