7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine

C30H30F3NOS — CID 167609324

About 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine

7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine (PubChem CID 167609324) has the molecular formula C30H30F3NOS and a molecular weight of 509.64 g/mol. Its IUPAC name is 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine
• PubChem CID: 167609324
• Molecular Formula: C30H30F3NOS
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.20
• IUPAC Name: 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine
• SMILES: COC=Cc1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1
• InChI: InChI=1S/C30H30F3NOS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6/h7-15,17H,16H2,1-6H3
• InChIKey: ZMEUGYCMKYCLGU-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?

The IUPAC name of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine (CID 167609324) is 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine.

What is the SMILES notation for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?

The canonical SMILES for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine is COC=Cc1cc(CC(C)(C)C)ccc1-c1cc2c(C(F)(F)F)cnc(-c3cc(C)cc(C)c3)c2s1.

What is the InChIKey of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?

The InChIKey is ZMEUGYCMKYCLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NOS/c1-18-11-19(2)13-22(12-18)27-28-24(25(17-34-27)30(31,32)33)15-26(36-28)23-8-7-20(16-29(3,4)5)14-21(23)9-10-35-6/h7-15,17H,16H2,1-6H3.

What are the key properties of 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine?

7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine has a molecular weight of 509.64 g/mol, XLogP of 9.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine is sourced from PubChem (CID 167609324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).