5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione

C19H13NO2S — CID 175019617

IUPAC5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione
SMILESCc1sccc1-c1cccc(-c2ccc3c(c2)C(=O)NC3=O)c1
InChIInChI=1S/C19H13NO2S/c1-11-15(7-8-23-11)14-4-2-3-12(9-14)13-5-6-16-17(10-13)19(22)20-18(16)21/h2-10H,1H3,(H,20,21,22)
InChIKeyMKTNACIYZRKOHD-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.27
Rot. Bonds2

About 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione

5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione (PubChem CID 175019617) has the molecular formula C19H13NO2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione
PubChem CID175019617
Molecular FormulaC19H13NO2S
Molecular Weight319.39 g/mol
Exact Mass319.07
IUPAC Name5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione
SMILESCc1sccc1-c1cccc(-c2ccc3c(c2)C(=O)NC3=O)c1
InChIInChI=1S/C19H13NO2S/c1-11-15(7-8-23-11)14-4-2-3-12(9-14)13-5-6-16-17(10-13)19(22)20-18(16)21/h2-10H,1H3,(H,20,21,22)
InChIKeyMKTNACIYZRKOHD-UHFFFAOYSA-N
XLogP4.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione (CID 175019617) is 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione is Cc1sccc1-c1cccc(-c2ccc3c(c2)C(=O)NC3=O)c1.
What is the InChIKey of 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione?
The InChIKey is MKTNACIYZRKOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO2S/c1-11-15(7-8-23-11)14-4-2-3-12(9-14)13-5-6-16-17(10-13)19(22)20-18(16)21/h2-10H,1H3,(H,20,21,22).
What are the key properties of 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione?
5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione has a molecular weight of 319.39 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylthiophen-3-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175019617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).