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

C22H17NO4S — CID 3114900

IUPAC2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
InChIKeyGMVZUCHUOYUMLL-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.32
Rot. Bonds6

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

2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid (PubChem CID 3114900) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid
PubChem CID3114900
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
InChIKeyGMVZUCHUOYUMLL-UHFFFAOYSA-N
XLogP4.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid?
The IUPAC name of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid (CID 3114900) is 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid?
The canonical SMILES for 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid?
The InChIKey is GMVZUCHUOYUMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27).
What are the key properties of 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid?
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid has a molecular weight of 391.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid is sourced from PubChem (CID 3114900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).