N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide

C20H15N3O3S — CID 23937167

IUPACN-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(N)C2=O
InChIInChI=1S/C20H15N3O3S/c1-11(24)22-15-7-2-3-8-17(15)27-16-10-9-14-18-12(16)5-4-6-13(18)19(25)23(21)20(14)26/h2-10H,21H2,1H3,(H,22,24)
InChIKeyYPFYGLONNUNLJE-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.42
Rot. Bonds3

About N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide

N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide (PubChem CID 23937167) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide
PubChem CID23937167
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC NameN-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(N)C2=O
InChIInChI=1S/C20H15N3O3S/c1-11(24)22-15-7-2-3-8-17(15)27-16-10-9-14-18-12(16)5-4-6-13(18)19(25)23(21)20(14)26/h2-10H,21H2,1H3,(H,22,24)
InChIKeyYPFYGLONNUNLJE-UHFFFAOYSA-N
XLogP3.42
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide?
The IUPAC name of N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide (CID 23937167) is N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide is CC(=O)Nc1ccccc1Sc1ccc2c3c(cccc13)C(=O)N(N)C2=O.
What is the InChIKey of N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide?
The InChIKey is YPFYGLONNUNLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-11(24)22-15-7-2-3-8-17(15)27-16-10-9-14-18-12(16)5-4-6-13(18)19(25)23(21)20(14)26/h2-10H,21H2,1H3,(H,22,24).
What are the key properties of N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide?
N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide has a molecular weight of 377.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylphenyl]acetamide is sourced from PubChem (CID 23937167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).