4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

C20H12F3N3S2 — CID 126729596

About 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine

4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (PubChem CID 126729596) has the molecular formula C20H12F3N3S2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• PubChem CID: 126729596
• Molecular Formula: C20H12F3N3S2
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.04
• IUPAC Name: 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
• SMILES: Cc1cc2cc3sc(-c4ccnc(-c5cc(C(F)(F)F)[nH]n5)c4)cc3cc2s1
• InChI: InChI=1S/C20H12F3N3S2/c1-10-4-12-6-18-13(8-17(12)27-10)7-16(28-18)11-2-3-24-14(5-11)15-9-19(26-25-15)20(21,22)23/h2-9H,1H3,(H,25,26)
• InChIKey: GLYFZMVMXOQPHR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The IUPAC name of 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine (CID 126729596) is 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine.

What is the SMILES notation for 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The canonical SMILES for 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is Cc1cc2cc3sc(-c4ccnc(-c5cc(C(F)(F)F)[nH]n5)c4)cc3cc2s1.

What is the InChIKey of 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

The InChIKey is GLYFZMVMXOQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3S2/c1-10-4-12-6-18-13(8-17(12)27-10)7-16(28-18)11-2-3-24-14(5-11)15-9-19(26-25-15)20(21,22)23/h2-9H,1H3,(H,25,26).

What are the key properties of 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine?

4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine has a molecular weight of 415.47 g/mol, XLogP of 6.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 126729596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).