4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide

C21H22N2O5S — CID 8571367

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
SMILESC[C@@]1(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S/c1-21(10-12-29(27,28)13-21)22-17(24)9-4-11-23-19(25)15-7-2-5-14-6-3-8-16(18(14)15)20(23)26/h2-3,5-8H,4,9-13H2,1H3,(H,22,24)/t21-/m1/s1
InChIKeyKPKZRDFXQWZJAB-OAQYLSRUSA-N
MW414.48 g/mol
LogP1.91
Rot. Bonds5

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide (PubChem CID 8571367) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
PubChem CID8571367
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
SMILESC[C@@]1(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CCS(=O)(=O)C1
InChIInChI=1S/C21H22N2O5S/c1-21(10-12-29(27,28)13-21)22-17(24)9-4-11-23-19(25)15-7-2-5-14-6-3-8-16(18(14)15)20(23)26/h2-3,5-8H,4,9-13H2,1H3,(H,22,24)/t21-/m1/s1
InChIKeyKPKZRDFXQWZJAB-OAQYLSRUSA-N
XLogP1.91
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]butanamide
CID 42120764
N-(2-chloro-4-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 42991928
N-(4-chloro-2-methylphenyl)-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanamide
CID 7914697
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methylsulfonylphenyl)butanamide
CID 26239284
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 30417511

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide (CID 8571367) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide is C[C@@]1(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CCS(=O)(=O)C1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The InChIKey is KPKZRDFXQWZJAB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-21(10-12-29(27,28)13-21)22-17(24)9-4-11-23-19(25)15-7-2-5-14-6-3-8-16(18(14)15)20(23)26/h2-3,5-8H,4,9-13H2,1H3,(H,22,24)/t21-/m1/s1.
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide has a molecular weight of 414.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]butanamide is sourced from PubChem (CID 8571367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).