N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide

C14H9NO3S — CID 118707724

IUPACN-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)c1sccc1C2=O
InChIInChI=1S/C14H9NO3S/c1-7(16)15-10-4-2-3-8-11(10)13(18)14-9(12(8)17)5-6-19-14/h2-6H,1H3,(H,15,16)
InChIKeyNKOWZGIFMJKKBH-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.48
Rot. Bonds1

About N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide

N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide (PubChem CID 118707724) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide.

Molecular Properties

Compound NameN-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide
PubChem CID118707724
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC NameN-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide
SMILESCC(=O)Nc1cccc2c1C(=O)c1sccc1C2=O
InChIInChI=1S/C14H9NO3S/c1-7(16)15-10-4-2-3-8-11(10)13(18)14-9(12(8)17)5-6-19-14/h2-6H,1H3,(H,15,16)
InChIKeyNKOWZGIFMJKKBH-UHFFFAOYSA-N
XLogP2.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide?
The IUPAC name of N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide (CID 118707724) is N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide.
What is the SMILES notation for N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide?
The canonical SMILES for N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide is CC(=O)Nc1cccc2c1C(=O)c1sccc1C2=O.
What is the InChIKey of N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide?
The InChIKey is NKOWZGIFMJKKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c1-7(16)15-10-4-2-3-8-11(10)13(18)14-9(12(8)17)5-6-19-14/h2-6H,1H3,(H,15,16).
What are the key properties of N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide?
N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide has a molecular weight of 271.30 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,9-dioxobenzo[f][1]benzothiol-8-yl)acetamide is sourced from PubChem (CID 118707724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).