3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid

C18H17NO4S — CID 2853140

IUPAC3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H17NO4S/c20-15(21)8-11-24-10-3-9-19-17(22)13-6-1-4-12-5-2-7-14(16(12)13)18(19)23/h1-2,4-7H,3,8-11H2,(H,20,21)
InChIKeyGTKXGZUMBCLIJE-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.03
Rot. Bonds7

About 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid

3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid (PubChem CID 2853140) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
PubChem CID2853140
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H17NO4S/c20-15(21)8-11-24-10-3-9-19-17(22)13-6-1-4-12-5-2-7-14(16(12)13)18(19)23/h1-2,4-7H,3,8-11H2,(H,20,21)
InChIKeyGTKXGZUMBCLIJE-UHFFFAOYSA-N
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid
CID 21204234
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
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 89159437
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[12-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]dodecyl]-dimethylazanium dibromide
CID 46888353
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid (CID 2853140) is 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid is O=C(O)CCSCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid?
The InChIKey is GTKXGZUMBCLIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c20-15(21)8-11-24-10-3-9-19-17(22)13-6-1-4-12-5-2-7-14(16(12)13)18(19)23/h1-2,4-7H,3,8-11H2,(H,20,21).
What are the key properties of 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid?
3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid is sourced from PubChem (CID 2853140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).