2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile

C13H6N2O2S — CID 15360760

IUPAC2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile
SMILESN#Cc1c(N)sc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H6N2O2S/c14-5-8-9-10(16)6-3-1-2-4-7(6)11(17)12(9)18-13(8)15/h1-4H,15H2
InChIKeyDRJHBFMUVYRYJR-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.98
Rot. Bonds

About 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile

2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile (PubChem CID 15360760) has the molecular formula C13H6N2O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile
PubChem CID15360760
Molecular FormulaC13H6N2O2S
Molecular Weight254.27 g/mol
Exact Mass254.01
IUPAC Name2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile
SMILESN#Cc1c(N)sc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C13H6N2O2S/c14-5-8-9-10(16)6-3-1-2-4-7(6)11(17)12(9)18-13(8)15/h1-4H,15H2
InChIKeyDRJHBFMUVYRYJR-UHFFFAOYSA-N
XLogP1.98
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
The IUPAC name of 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile (CID 15360760) is 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile.
What is the SMILES notation for 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
The canonical SMILES for 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile is N#Cc1c(N)sc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
The InChIKey is DRJHBFMUVYRYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2O2S/c14-5-8-9-10(16)6-3-1-2-4-7(6)11(17)12(9)18-13(8)15/h1-4H,15H2.
What are the key properties of 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile has a molecular weight of 254.27 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile is sourced from PubChem (CID 15360760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).