2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione

C16H15NO2S — CID 12788077

IUPAC2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1cccs1
InChIInChI=1S/C16H15NO2S/c18-15-13-8-1-2-9-14(13)16(19)17(15)10-4-3-6-12-7-5-11-20-12/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyMRIKCNAZRDQHAN-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.37
Rot. Bonds5

About 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione

2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione (PubChem CID 12788077) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione
PubChem CID12788077
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1cccs1
InChIInChI=1S/C16H15NO2S/c18-15-13-8-1-2-9-14(13)16(19)17(15)10-4-3-6-12-7-5-11-20-12/h1-2,5,7-9,11H,3-4,6,10H2
InChIKeyMRIKCNAZRDQHAN-UHFFFAOYSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione (CID 12788077) is 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCc1cccs1.
What is the InChIKey of 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione?
The InChIKey is MRIKCNAZRDQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-15-13-8-1-2-9-14(13)16(19)17(15)10-4-3-6-12-7-5-11-20-12/h1-2,5,7-9,11H,3-4,6,10H2.
What are the key properties of 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione?
2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione has a molecular weight of 285.37 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiophen-2-ylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 12788077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).