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

C17H15NO4S — CID 21204234

IUPAC3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H15NO4S/c19-14(20)7-9-23-10-8-18-16(21)12-5-1-3-11-4-2-6-13(15(11)12)17(18)22/h1-6H,7-10H2,(H,19,20)
InChIKeyXIYKWNDRADTSEJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.64
Rot. Bonds6

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

3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid (PubChem CID 21204234) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid
PubChem CID21204234
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C17H15NO4S/c19-14(20)7-9-23-10-8-18-16(21)12-5-1-3-11-4-2-6-13(15(11)12)17(18)22/h1-6H,7-10H2,(H,19,20)
InChIKeyXIYKWNDRADTSEJ-UHFFFAOYSA-N
XLogP2.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.64
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-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]propanoic acid
CID 2853140
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
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
4-(5-nitroso-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 89159437
sodium 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 23680122
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid (CID 21204234) is 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid is O=C(O)CCSCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid?
The InChIKey is XIYKWNDRADTSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c19-14(20)7-9-23-10-8-18-16(21)12-5-1-3-11-4-2-6-13(15(11)12)17(18)22/h1-6H,7-10H2,(H,19,20).
What are the key properties of 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid?
3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid has a molecular weight of 329.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 21204234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).