[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate

C28H20N2O3S2 — CID 121406108

About [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate

[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate (PubChem CID 121406108) has the molecular formula C28H20N2O3S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate.

Molecular Properties

• Compound Name: [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate
• PubChem CID: 121406108
• Molecular Formula: C28H20N2O3S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.09
• IUPAC Name: [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate
• SMILES: Cc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)c1c2ccccc2c(C)c2ccccc12
• InChI: InChI=1S/C28H20N2O3S2/c1-18-9-3-4-10-20(18)26(17-29)25-15-16-34-28(25)30-33-35(31,32)27-23-13-7-5-11-21(23)19(2)22-12-6-8-14-24(22)27/h3-16H,1-2H3/b26-25+,30-28-
• InChIKey: VEXAHKPTNCXMQY-NDRKTLLJSA-N
• XLogP: 6.87
• TPSA: 79.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate?

The IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate (CID 121406108) is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate.

What is the SMILES notation for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate?

The canonical SMILES for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate is Cc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)c1c2ccccc2c(C)c2ccccc12.

What is the InChIKey of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate?

The InChIKey is VEXAHKPTNCXMQY-NDRKTLLJSA-N. The full InChI is InChI=1S/C28H20N2O3S2/c1-18-9-3-4-10-20(18)26(17-29)25-15-16-34-28(25)30-33-35(31,32)27-23-13-7-5-11-21(23)19(2)22-12-6-8-14-24(22)27/h3-16H,1-2H3/b26-25+,30-28-.

What are the key properties of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate?

[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate has a molecular weight of 496.61 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] 10-methylanthracene-9-sulfonate is sourced from PubChem (CID 121406108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).