[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C23H24N2O4S2 — CID 59172731

About [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 59172731) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 59172731
• Molecular Formula: C23H24N2O4S2
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.12
• IUPAC Name: [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: Cc1ccccc1/C(C#N)=C1\C=CC(=NOS(=O)(=O)CC23CCC(CC2=O)C3(C)C)S1
• InChI: InChI=1S/C23H24N2O4S2/c1-15-6-4-5-7-17(15)18(13-24)19-8-9-21(30-19)25-29-31(27,28)14-23-11-10-16(12-20(23)26)22(23,2)3/h4-9,16H,10-12,14H2,1-3H3/b19-18+,25-21?
• InChIKey: HHFYSHAAIBSRRV-NQYJDXSSSA-N
• XLogP: 4.59
• TPSA: 96.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 59172731) is [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is Cc1ccccc1/C(C#N)=C1\C=CC(=NOS(=O)(=O)CC23CCC(CC2=O)C3(C)C)S1.

What is the InChIKey of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is HHFYSHAAIBSRRV-NQYJDXSSSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-15-6-4-5-7-17(15)18(13-24)19-8-9-21(30-19)25-29-31(27,28)14-23-11-10-16(12-20(23)26)22(23,2)3/h4-9,16H,10-12,14H2,1-3H3/b19-18+,25-21?.

What are the key properties of [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 456.59 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(5Z)-5-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 59172731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).