2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione

C18H14N4O4S — CID 167753951

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione
SMILESCc1cc(Sc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)ncn1
InChIInChI=1S/C18H14N4O4S/c1-9-6-15(20-8-19-9)27-10-2-3-11-12(7-10)18(26)22(17(11)25)13-4-5-14(23)21-16(13)24/h2-3,6-8,13H,4-5H2,1H3,(H,21,23,24)
InChIKeyDGDRYPZCTXVIJZ-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.34
Rot. Bonds3

About 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione (PubChem CID 167753951) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione
PubChem CID167753951
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione
SMILESCc1cc(Sc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)ncn1
InChIInChI=1S/C18H14N4O4S/c1-9-6-15(20-8-19-9)27-10-2-3-11-12(7-10)18(26)22(17(11)25)13-4-5-14(23)21-16(13)24/h2-3,6-8,13H,4-5H2,1H3,(H,21,23,24)
InChIKeyDGDRYPZCTXVIJZ-UHFFFAOYSA-N
XLogP1.34
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-6-methylpyrrolo[3,4-c]pyridine-1,3-dione;ethane
CID 164919630
2-(2,6-dioxopiperidin-3-yl)-5-methylisoindole-1,3-dione;ethane
CID 142365131
2-(2,5-dioxopyrrolidin-3-yl)-5-methylsulfanylisoindole-1,3-dione
CID 175620579
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)-5-nitrosoisoindole-1,3-dione
CID 163290580
2-(2,6-dioxopiperidin-3-yl)-5-(methylamino)isoindole-1,3-dione;ethane
CID 166535785
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]boronic acid
CID 177125946

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione (CID 167753951) is 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione is Cc1cc(Sc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)ncn1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione?
The InChIKey is DGDRYPZCTXVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-9-6-15(20-8-19-9)27-10-2-3-11-12(7-10)18(26)22(17(11)25)13-4-5-14(23)21-16(13)24/h2-3,6-8,13H,4-5H2,1H3,(H,21,23,24).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione has a molecular weight of 382.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-(6-methylpyrimidin-4-yl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 167753951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).