[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate

C28H24N2O6S3 — CID 59115148

About [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate

[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 59115148) has the molecular formula C28H24N2O6S3 and a molecular weight of 580.71 g/mol. Its IUPAC name is [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate
• PubChem CID: 59115148
• Molecular Formula: C28H24N2O6S3
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.08
• IUPAC Name: [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate
• SMILES: Cc1cc(C)c(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)c(C)c1
• InChI: InChI=1S/C28H24N2O6S3/c1-18-15-20(3)28(21(4)16-18)39(33,34)35-22-9-11-23(12-10-22)38(31,32)36-30-27-14-13-26(37-27)25(17-29)24-8-6-5-7-19(24)2/h5-16H,1-4H3
• InChIKey: LNNYENVLUOKZGY-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 122.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate?

The IUPAC name of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate (CID 59115148) is [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)c(C)c1.

What is the InChIKey of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate?

The InChIKey is LNNYENVLUOKZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6S3/c1-18-15-20(3)28(21(4)16-18)39(33,34)35-22-9-11-23(12-10-22)38(31,32)36-30-27-14-13-26(37-27)25(17-29)24-8-6-5-7-19(24)2/h5-16H,1-4H3.

What are the key properties of [4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate?

[4-[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino]oxysulfonylphenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 580.71 g/mol, XLogP of 5.94, 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] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 59115148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).