2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione

C15H11NO3S — CID 778779

IUPAC2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione
SMILESCC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C15H11NO3S/c1-9(17)13-6-10(8-20-13)7-16-14(18)11-4-2-3-5-12(11)15(16)19/h2-6,8H,7H2,1H3
InChIKeyJPXLSGGBCLFIIJ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.75
Rot. Bonds3

About 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione

2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione (PubChem CID 778779) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione
PubChem CID778779
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione
SMILESCC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C15H11NO3S/c1-9(17)13-6-10(8-20-13)7-16-14(18)11-4-2-3-5-12(11)15(16)19/h2-6,8H,7H2,1H3
InChIKeyJPXLSGGBCLFIIJ-UHFFFAOYSA-N
XLogP2.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione (CID 778779) is 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione is CC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is JPXLSGGBCLFIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-9(17)13-6-10(8-20-13)7-16-14(18)11-4-2-3-5-12(11)15(16)19/h2-6,8H,7H2,1H3.
What are the key properties of 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione?
2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 285.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetylthiophen-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 778779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).