[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

C26H20N2O6S3 — CID 59115175

IUPAC[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)cc1
InChIInChI=1S/C26H20N2O6S3/c1-18-7-11-21(12-8-18)36(29,30)33-20-9-13-22(14-10-20)37(31,32)34-28-26-16-15-25(35-26)24(17-27)23-6-4-3-5-19(23)2/h3-16H,1-2H3
InChIKeyDBQJFJFPPMVQAF-UHFFFAOYSA-N
MW552.66 g/mol
LogP5.33
Rot. Bonds7

About [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate

[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (PubChem CID 59115175) has the molecular formula C26H20N2O6S3 and a molecular weight of 552.66 g/mol. Its IUPAC name is [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
PubChem CID59115175
Molecular FormulaC26H20N2O6S3
Molecular Weight552.66 g/mol
Exact Mass552.05
IUPAC Name[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)cc1
InChIInChI=1S/C26H20N2O6S3/c1-18-7-11-21(12-8-18)36(29,30)33-20-9-13-22(14-10-20)37(31,32)34-28-26-16-15-25(35-26)24(17-27)23-6-4-3-5-19(23)2/h3-16H,1-2H3
InChIKeyDBQJFJFPPMVQAF-UHFFFAOYSA-N
XLogP5.33
TPSA122.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate 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 [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate (CID 59115175) is [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)cc1.
What is the InChIKey of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
The InChIKey is DBQJFJFPPMVQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S3/c1-18-7-11-21(12-8-18)36(29,30)33-20-9-13-22(14-10-20)37(31,32)34-28-26-16-15-25(35-26)24(17-27)23-6-4-3-5-19(23)2/h3-16H,1-2H3.
What are the key properties of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate?
[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate has a molecular weight of 552.66 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59115175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).