[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

C30H22N2O6S3 — CID 59115147

About [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate

[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (PubChem CID 59115147) has the molecular formula C30H22N2O6S3 and a molecular weight of 602.72 g/mol. Its IUPAC name is [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.

Molecular Properties

• Compound Name: [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
• PubChem CID: 59115147
• Molecular Formula: C30H22N2O6S3
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.06
• IUPAC Name: [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)ON=C4C=CC(=C(C#N)c5ccccc5C)S4)ccc3c2)cc1
• InChI: InChI=1S/C30H22N2O6S3/c1-20-7-12-25(13-8-20)40(33,34)37-24-11-9-23-18-26(14-10-22(23)17-24)41(35,36)38-32-30-16-15-29(39-30)28(19-31)27-6-4-3-5-21(27)2/h3-18H,1-2H3
• InChIKey: FXBZYYWUTXRWMZ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 122.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	6.48
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 [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate?

The IUPAC name of [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate (CID 59115147) is [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate.

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

The canonical SMILES for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3cc(S(=O)(=O)ON=C4C=CC(=C(C#N)c5ccccc5C)S4)ccc3c2)cc1.

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

The InChIKey is FXBZYYWUTXRWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6S3/c1-20-7-12-25(13-8-20)40(33,34)37-24-11-9-23-18-26(14-10-22(23)17-24)41(35,36)38-32-30-16-15-29(39-30)28(19-31)27-6-4-3-5-21(27)2/h3-18H,1-2H3.

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

[[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate has a molecular weight of 602.72 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate is sourced from PubChem (CID 59115147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).