5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione

C13H9ClN2O2S — CID 28619990

IUPAC5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3ccc(Cl)s3)ccc21
InChIInChI=1S/C13H9ClN2O2S/c14-11-4-2-8(19-11)6-15-7-1-3-9-10(5-7)13(18)16-12(9)17/h1-5,15H,6H2,(H,16,17,18)
InChIKeyXMGPFEGGKQWCCQ-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.90
Rot. Bonds3

About 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione

5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione (PubChem CID 28619990) has the molecular formula C13H9ClN2O2S and a molecular weight of 292.75 g/mol. Its IUPAC name is 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione
PubChem CID28619990
Molecular FormulaC13H9ClN2O2S
Molecular Weight292.75 g/mol
Exact Mass292.01
IUPAC Name5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(NCc3ccc(Cl)s3)ccc21
InChIInChI=1S/C13H9ClN2O2S/c14-11-4-2-8(19-11)6-15-7-1-3-9-10(5-7)13(18)16-12(9)17/h1-5,15H,6H2,(H,16,17,18)
InChIKeyXMGPFEGGKQWCCQ-UHFFFAOYSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.90
H-Bond Donors ≤ 52
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 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione (CID 28619990) is 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione is O=C1NC(=O)c2cc(NCc3ccc(Cl)s3)ccc21.
What is the InChIKey of 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione?
The InChIKey is XMGPFEGGKQWCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S/c14-11-4-2-8(19-11)6-15-7-1-3-9-10(5-7)13(18)16-12(9)17/h1-5,15H,6H2,(H,16,17,18).
What are the key properties of 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione?
5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione has a molecular weight of 292.75 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chlorothiophen-2-yl)methylamino]isoindole-1,3-dione is sourced from PubChem (CID 28619990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).