2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione

C21H17NO2S — CID 2826541

IUPAC2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione
SMILESCCSc1ccc2c3c(cccc13)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H17NO2S/c1-2-25-18-12-11-17-19-15(18)9-6-10-16(19)20(23)22(21(17)24)13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChIKeyNHLFJRJMBGFUAY-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.75
Rot. Bonds4

About 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione

2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione (PubChem CID 2826541) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione
PubChem CID2826541
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione
SMILESCCSc1ccc2c3c(cccc13)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C21H17NO2S/c1-2-25-18-12-11-17-19-15(18)9-6-10-16(19)20(23)22(21(17)24)13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3
InChIKeyNHLFJRJMBGFUAY-UHFFFAOYSA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione (CID 2826541) is 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione is CCSc1ccc2c3c(cccc13)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is NHLFJRJMBGFUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-2-25-18-12-11-17-19-15(18)9-6-10-16(19)20(23)22(21(17)24)13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3.
What are the key properties of 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione?
2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 347.44 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-ethylsulfanylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2826541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).