2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile

C23H18N4O2S — CID 15360761

IUPAC2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile
SMILESCCN(CC)c1ccc(/N=N/c2sc3c(c2C#N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H18N4O2S/c1-3-27(4-2)15-11-9-14(10-12-15)25-26-23-18(13-24)19-20(28)16-7-5-6-8-17(16)21(29)22(19)30-23/h5-12H,3-4H2,1-2H3/b26-25+
InChIKeyOYOVPCXLUMJMNV-OCEACIFDSA-N
MW414.49 g/mol
LogP5.66
Rot. Bonds5

About 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile

2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile (PubChem CID 15360761) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile
PubChem CID15360761
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile
SMILESCCN(CC)c1ccc(/N=N/c2sc3c(c2C#N)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C23H18N4O2S/c1-3-27(4-2)15-11-9-14(10-12-15)25-26-23-18(13-24)19-20(28)16-7-5-6-8-17(16)21(29)22(19)30-23/h5-12H,3-4H2,1-2H3/b26-25+
InChIKeyOYOVPCXLUMJMNV-OCEACIFDSA-N
XLogP5.66
TPSA85.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
The IUPAC name of 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile (CID 15360761) is 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile is CCN(CC)c1ccc(/N=N/c2sc3c(c2C#N)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
The InChIKey is OYOVPCXLUMJMNV-OCEACIFDSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-3-27(4-2)15-11-9-14(10-12-15)25-26-23-18(13-24)19-20(28)16-7-5-6-8-17(16)21(29)22(19)30-23/h5-12H,3-4H2,1-2H3/b26-25+.
What are the key properties of 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile?
2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]diazenyl]-4,9-dioxobenzo[f][1]benzothiole-3-carbonitrile is sourced from PubChem (CID 15360761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).