5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C23H22F3N3S3 — CID 145155854

About 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 145155854) has the molecular formula C23H22F3N3S3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• PubChem CID: 145155854
• Molecular Formula: C23H22F3N3S3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.09
• IUPAC Name: 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• SMILES: CCCCCCSc1ccc(-c2ccc(-c3ccc(-c4cc(C(F)(F)F)[nH]n4)nc3)s2)s1
• InChI: InChI=1S/C23H22F3N3S3/c1-2-3-4-5-12-30-22-11-10-20(32-22)19-9-8-18(31-19)15-6-7-16(27-14-15)17-13-21(29-28-17)23(24,25)26/h6-11,13-14H,2-5,12H2,1H3,(H,28,29)
• InChIKey: PSJSGTKEXUTHBK-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The IUPAC name of 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 145155854) is 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

What is the SMILES notation for 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The canonical SMILES for 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is CCCCCCSc1ccc(-c2ccc(-c3ccc(-c4cc(C(F)(F)F)[nH]n4)nc3)s2)s1.

What is the InChIKey of 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The InChIKey is PSJSGTKEXUTHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3S3/c1-2-3-4-5-12-30-22-11-10-20(32-22)19-9-8-18(31-19)15-6-7-16(27-14-15)17-13-21(29-28-17)23(24,25)26/h6-11,13-14H,2-5,12H2,1H3,(H,28,29).

What are the key properties of 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 493.65 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 145155854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).