N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide

C22H16FNO3S — CID 11574716

IUPACN-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
SMILESCC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccc(F)cc3)csc1-2
InChIInChI=1S/C22H16FNO3S/c1-10-8-11(2)19(24-12(3)25)18-16(10)22-17(20(26)21(18)27)15(9-28-22)13-4-6-14(23)7-5-13/h4-9H,1-3H3,(H,24,25)
InChIKeyIGGLWDUSNQSNBF-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.18
Rot. Bonds2

About N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide

N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide (PubChem CID 11574716) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
PubChem CID11574716
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC NameN-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
SMILESCC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccc(F)cc3)csc1-2
InChIInChI=1S/C22H16FNO3S/c1-10-8-11(2)19(24-12(3)25)18-16(10)22-17(20(26)21(18)27)15(9-28-22)13-4-6-14(23)7-5-13/h4-9H,1-3H3,(H,24,25)
InChIKeyIGGLWDUSNQSNBF-UHFFFAOYSA-N
XLogP5.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
The IUPAC name of N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide (CID 11574716) is N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide is CC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccc(F)cc3)csc1-2.
What is the InChIKey of N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
The InChIKey is IGGLWDUSNQSNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-10-8-11(2)19(24-12(3)25)18-16(10)22-17(20(26)21(18)27)15(9-28-22)13-4-6-14(23)7-5-13/h4-9H,1-3H3,(H,24,25).
What are the key properties of N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide has a molecular weight of 393.44 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-7,9-dimethyl-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide is sourced from PubChem (CID 11574716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).