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

C15H14N2O3S — CID 43766298

IUPAC5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
SMILESCSCc1ccc(CNc2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C15H14N2O3S/c1-21-8-11-4-3-10(20-11)7-16-9-2-5-12-13(6-9)15(19)17-14(12)18/h2-6,16H,7-8H2,1H3,(H,17,18,19)
InChIKeyOTJILXXEBOPYCX-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.64
Rot. Bonds5

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

5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione (PubChem CID 43766298) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
PubChem CID43766298
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
SMILESCSCc1ccc(CNc2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C15H14N2O3S/c1-21-8-11-4-3-10(20-11)7-16-9-2-5-12-13(6-9)15(19)17-14(12)18/h2-6,16H,7-8H2,1H3,(H,17,18,19)
InChIKeyOTJILXXEBOPYCX-UHFFFAOYSA-N
XLogP2.64
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
The IUPAC name of 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione (CID 43766298) is 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione is CSCc1ccc(CNc2ccc3c(c2)C(=O)NC3=O)o1.
What is the InChIKey of 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
The InChIKey is OTJILXXEBOPYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-21-8-11-4-3-10(20-11)7-16-9-2-5-12-13(6-9)15(19)17-14(12)18/h2-6,16H,7-8H2,1H3,(H,17,18,19).
What are the key properties of 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione?
5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione has a molecular weight of 302.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 43766298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).