N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide

C23H19NO3S — CID 45481553

IUPACN-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
SMILESCC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccccc3C)csc1-2
InChIInChI=1S/C23H19NO3S/c1-11-7-5-6-8-15(11)16-10-28-23-17-12(2)9-13(3)20(24-14(4)25)19(17)22(27)21(26)18(16)23/h5-10H,1-4H3,(H,24,25)
InChIKeyQWZIEXBYCNLBIS-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.34
Rot. Bonds2

About N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide

N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide (PubChem CID 45481553) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide.

Molecular Properties

Compound NameN-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
PubChem CID45481553
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC NameN-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide
SMILESCC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccccc3C)csc1-2
InChIInChI=1S/C23H19NO3S/c1-11-7-5-6-8-15(11)16-10-28-23-17-12(2)9-13(3)20(24-14(4)25)19(17)22(27)21(26)18(16)23/h5-10H,1-4H3,(H,24,25)
InChIKeyQWZIEXBYCNLBIS-UHFFFAOYSA-N
XLogP5.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.34
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-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
The IUPAC name of N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide (CID 45481553) is N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide.
What is the SMILES notation for N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
The canonical SMILES for N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide is CC(=O)Nc1c(C)cc(C)c2c1C(=O)C(=O)c1c(-c3ccccc3C)csc1-2.
What is the InChIKey of N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
The InChIKey is QWZIEXBYCNLBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-11-7-5-6-8-15(11)16-10-28-23-17-12(2)9-13(3)20(24-14(4)25)19(17)22(27)21(26)18(16)23/h5-10H,1-4H3,(H,24,25).
What are the key properties of N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide?
N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide has a molecular weight of 389.48 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7,9-dimethyl-3-(2-methylphenyl)-4,5-dioxobenzo[g][1]benzothiol-6-yl]acetamide is sourced from PubChem (CID 45481553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).