2-(thiophen-2-ylmethyl)isoindole-1,3-dione

C13H9NO2S — CID 3354154

IUPAC2-(thiophen-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccs1
InChIInChI=1S/C13H9NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-7H,8H2
InChIKeyFRBDLDNQZCDPOB-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.54
Rot. Bonds2

About 2-(thiophen-2-ylmethyl)isoindole-1,3-dione

2-(thiophen-2-ylmethyl)isoindole-1,3-dione (PubChem CID 3354154) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)isoindole-1,3-dione
PubChem CID3354154
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name2-(thiophen-2-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cccs1
InChIInChI=1S/C13H9NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-7H,8H2
InChIKeyFRBDLDNQZCDPOB-UHFFFAOYSA-N
XLogP2.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 96248
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CID 778779
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CID 455079
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CID 2567966
CID 2567966
CID 9551005
CID 9551005
CID 265185
CID 265185
CID 934453
CID 934453
CID 73776938
CID 73776938
CID 73776942
CID 73776942
CID 45576
CID 45576
CID 1245639
CID 1245639
CID 1477947
CID 1477947

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(thiophen-2-ylmethyl)isoindole-1,3-dione (CID 3354154) is 2-(thiophen-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(thiophen-2-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is FRBDLDNQZCDPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2S/c15-12-10-5-1-2-6-11(10)13(16)14(12)8-9-4-3-7-17-9/h1-7H,8H2.
What are the key properties of 2-(thiophen-2-ylmethyl)isoindole-1,3-dione?
2-(thiophen-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 243.29 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 3354154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).