[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C22H24N2O3S2 — CID 134482960

About [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 134482960) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 134482960
• Molecular Formula: C22H24N2O3S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.12
• IUPAC Name: [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: Cc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CC12CCC(CC1C)C2
• InChI: InChI=1S/C22H24N2O3S2/c1-15-5-3-4-6-18(15)20(13-23)19-8-10-28-21(19)24-27-29(25,26)14-22-9-7-17(12-22)11-16(22)2/h3-6,8,10,16-17H,7,9,11-12,14H2,1-2H3/b20-19+,24-21-
• InChIKey: QLOLPFSFTATHJM-MMLSESBDSA-N
• XLogP: 5.02
• TPSA: 79.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.02
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'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 134482960) is [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate is Cc1ccccc1/C(C#N)=C1\C=CS\C1=N/OS(=O)(=O)CC12CCC(CC1C)C2.

What is the InChIKey of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is QLOLPFSFTATHJM-MMLSESBDSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-15-5-3-4-6-18(15)20(13-23)19-8-10-28-21(19)24-27-29(25,26)14-22-9-7-17(12-22)11-16(22)2/h3-6,8,10,16-17H,7,9,11-12,14H2,1-2H3/b20-19+,24-21-.

What are the key properties of [(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[(Z)-[(3Z)-3-[cyano-(2-methylphenyl)methylidene]thiophen-2-ylidene]amino] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 428.58 g/mol, XLogP of 5.02, 5 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] (2-methyl-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 134482960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).