2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile

C19H12N2O7S — CID 77268704

IUPAC2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile
SMILESN#CC(=CS(=O)(=O)C(C#N)=CC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C19H12N2O7S/c20-8-13(11-1-3-15(22)18(25)5-11)10-29(27,28)14(9-21)7-17(24)12-2-4-16(23)19(26)6-12/h1-7,10,22-23,25-26H
InChIKeyADWZANWUEYSUAU-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.08
Rot. Bonds5

About 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile

2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile (PubChem CID 77268704) has the molecular formula C19H12N2O7S and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile.

Molecular Properties

Compound Name2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile
PubChem CID77268704
Molecular FormulaC19H12N2O7S
Molecular Weight412.38 g/mol
Exact Mass412.04
IUPAC Name2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile
SMILESN#CC(=CS(=O)(=O)C(C#N)=CC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C19H12N2O7S/c20-8-13(11-1-3-15(22)18(25)5-11)10-29(27,28)14(9-21)7-17(24)12-2-4-16(23)19(26)6-12/h1-7,10,22-23,25-26H
InChIKeyADWZANWUEYSUAU-UHFFFAOYSA-N
XLogP2.08
TPSA179.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile?
The IUPAC name of 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile (CID 77268704) is 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile.
What is the SMILES notation for 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile?
The canonical SMILES for 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile is N#CC(=CS(=O)(=O)C(C#N)=CC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile?
The InChIKey is ADWZANWUEYSUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O7S/c20-8-13(11-1-3-15(22)18(25)5-11)10-29(27,28)14(9-21)7-17(24)12-2-4-16(23)19(26)6-12/h1-7,10,22-23,25-26H.
What are the key properties of 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile?
2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile has a molecular weight of 412.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]sulfonyl-4-(3,4-dihydroxyphenyl)-4-oxobut-2-enenitrile is sourced from PubChem (CID 77268704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).