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

C20H12F3N3S2 — CID 126729596

IUPAC4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCc1cc2cc3sc(-c4ccnc(-c5cc(C(F)(F)F)[nH]n5)c4)cc3cc2s1
InChIInChI=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)
InChIKeyGLYFZMVMXOQPHR-UHFFFAOYSA-N
MW415.47 g/mol
LogP6.90
Rot. Bonds2

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 Name4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
PubChem CID126729596
Molecular FormulaC20H12F3N3S2
Molecular Weight415.47 g/mol
Exact Mass415.04
IUPAC Name4-(6-methylthieno[2,3-f][1]benzothiol-2-yl)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
SMILESCc1cc2cc3sc(-c4ccnc(-c5cc(C(F)(F)F)[nH]n5)c4)cc3cc2s1
InChIInChI=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)
InChIKeyGLYFZMVMXOQPHR-UHFFFAOYSA-N
XLogP6.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).