S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate

C25H18N2O3S — CID 4749915

IUPACS-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Sc1cccc2cccnc12
InChIInChI=1S/C25H18N2O3S/c28-21(31-20-12-3-8-17-9-4-14-26-23(17)20)13-5-15-27-24(29)18-10-1-6-16-7-2-11-19(22(16)18)25(27)30/h1-4,6-12,14H,5,13,15H2
InChIKeyLLZLTVQFXZJGCC-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.08
Rot. Bonds5

About S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate

S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate (PubChem CID 4749915) has the molecular formula C25H18N2O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate.

Molecular Properties

Compound NameS-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate
PubChem CID4749915
Molecular FormulaC25H18N2O3S
Molecular Weight426.50 g/mol
Exact Mass426.10
IUPAC NameS-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Sc1cccc2cccnc12
InChIInChI=1S/C25H18N2O3S/c28-21(31-20-12-3-8-17-9-4-14-26-23(17)20)13-5-15-27-24(29)18-10-1-6-16-7-2-11-19(22(16)18)25(27)30/h1-4,6-12,14H,5,13,15H2
InChIKeyLLZLTVQFXZJGCC-UHFFFAOYSA-N
XLogP5.08
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
1-S,2-S-diquinolin-8-yl ethanebis(thioate)
CID 2318009
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
CID 2853140
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pentan-3-ylbutanamide
CID 4810982
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013
4-(2-oxobenzo[cd]indol-1-yl)butanoic acid
CID 24689476
3-(1,3-dioxoisoindol-2-yl)-N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)propane-1-sulfonamide
CID 58565464

Frequently Asked Questions

What is the IUPAC name of S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate?
The IUPAC name of S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate (CID 4749915) is S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate.
What is the SMILES notation for S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate?
The canonical SMILES for S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Sc1cccc2cccnc12.
What is the InChIKey of S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate?
The InChIKey is LLZLTVQFXZJGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3S/c28-21(31-20-12-3-8-17-9-4-14-26-23(17)20)13-5-15-27-24(29)18-10-1-6-16-7-2-11-19(22(16)18)25(27)30/h1-4,6-12,14H,5,13,15H2.
What are the key properties of S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate?
S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate has a molecular weight of 426.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-quinolin-8-yl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanethioate is sourced from PubChem (CID 4749915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).