6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide

C22H24N2O5S — CID 2852608

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H24N2O5S/c25-19(23-16-11-13-30(28,29)14-16)10-2-1-3-12-24-21(26)17-8-4-6-15-7-5-9-18(20(15)17)22(24)27/h4-9,16H,1-3,10-14H2,(H,23,25)
InChIKeyXJAYNPFNRNNMAP-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.30
Rot. Bonds7

About 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide (PubChem CID 2852608) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide
PubChem CID2852608
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C22H24N2O5S/c25-19(23-16-11-13-30(28,29)14-16)10-2-1-3-12-24-21(26)17-8-4-6-15-7-5-9-18(20(15)17)22(24)27/h4-9,16H,1-3,10-14H2,(H,23,25)
InChIKeyXJAYNPFNRNNMAP-UHFFFAOYSA-N
XLogP2.30
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide (CID 2852608) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide is O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide?
The InChIKey is XJAYNPFNRNNMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c25-19(23-16-11-13-30(28,29)14-16)10-2-1-3-12-24-21(26)17-8-4-6-15-7-5-9-18(20(15)17)22(24)27/h4-9,16H,1-3,10-14H2,(H,23,25).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide has a molecular weight of 428.51 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,1-dioxothiolan-3-yl)hexanamide is sourced from PubChem (CID 2852608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).