4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid

C22H12N2O6S — CID 89075848

IUPAC4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid
SMILESN#CC(C#N)=C1C(C(=O)O)=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)=C1C(=O)O
InChIInChI=1S/C22H12N2O6S/c23-11-15(12-24)16-17(21(25)26)19(13-7-3-1-4-8-13)31(29,30)20(18(16)22(27)28)14-9-5-2-6-10-14/h1-10H,(H,25,26)(H,27,28)
InChIKeyXTMPJKLRBWCBFL-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.75
Rot. Bonds4

About 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid

4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid (PubChem CID 89075848) has the molecular formula C22H12N2O6S and a molecular weight of 432.41 g/mol. Its IUPAC name is 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid
PubChem CID89075848
Molecular FormulaC22H12N2O6S
Molecular Weight432.41 g/mol
Exact Mass432.04
IUPAC Name4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid
SMILESN#CC(C#N)=C1C(C(=O)O)=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)=C1C(=O)O
InChIInChI=1S/C22H12N2O6S/c23-11-15(12-24)16-17(21(25)26)19(13-7-3-1-4-8-13)31(29,30)20(18(16)22(27)28)14-9-5-2-6-10-14/h1-10H,(H,25,26)(H,27,28)
InChIKeyXTMPJKLRBWCBFL-UHFFFAOYSA-N
XLogP2.75
TPSA156.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid?
The IUPAC name of 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid (CID 89075848) is 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid?
The canonical SMILES for 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid is N#CC(C#N)=C1C(C(=O)O)=C(c2ccccc2)S(=O)(=O)C(c2ccccc2)=C1C(=O)O.
What is the InChIKey of 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid?
The InChIKey is XTMPJKLRBWCBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O6S/c23-11-15(12-24)16-17(21(25)26)19(13-7-3-1-4-8-13)31(29,30)20(18(16)22(27)28)14-9-5-2-6-10-14/h1-10H,(H,25,26)(H,27,28).
What are the key properties of 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid?
4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid has a molecular weight of 432.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyanomethylidene)-1,1-dioxo-2,6-diphenylthiopyran-3,5-dicarboxylic acid is sourced from PubChem (CID 89075848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).