2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione

C22H13N3O2S2 — CID 168518122

IUPAC2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(Sc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C22H13N3O2S2/c26-20-16-4-1-2-5-17(16)21(27)25(20)14-7-9-15(10-8-14)29-22-23-12-11-18(24-22)19-6-3-13-28-19/h1-13H
InChIKeyIZBCYLRBLLXJSH-UHFFFAOYSA-N
MW415.50 g/mol
LogP5.16
Rot. Bonds4

About 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione

2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione (PubChem CID 168518122) has the molecular formula C22H13N3O2S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
PubChem CID168518122
Molecular FormulaC22H13N3O2S2
Molecular Weight415.50 g/mol
Exact Mass415.04
IUPAC Name2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(Sc2nccc(-c3cccs3)n2)cc1
InChIInChI=1S/C22H13N3O2S2/c26-20-16-4-1-2-5-17(16)21(27)25(20)14-7-9-15(10-8-14)29-22-23-12-11-18(24-22)19-6-3-13-28-19/h1-13H
InChIKeyIZBCYLRBLLXJSH-UHFFFAOYSA-N
XLogP5.16
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione (CID 168518122) is 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(Sc2nccc(-c3cccs3)n2)cc1.
What is the InChIKey of 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
The InChIKey is IZBCYLRBLLXJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O2S2/c26-20-16-4-1-2-5-17(16)21(27)25(20)14-7-9-15(10-8-14)29-22-23-12-11-18(24-22)19-6-3-13-28-19/h1-13H.
What are the key properties of 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione?
2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione has a molecular weight of 415.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).