4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

C37H26F3N3O2S2 — CID 22031472

IUPAC4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)s1
InChIInChI=1S/C37H26F3N3O2S2/c1-47(44,45)34-20-19-33(46-34)29-21-22-41-32-18-17-25(23-30(29)32)31-24-43(42-35(31)37(38,39)40)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-24H,1H3
InChIKeyRBYUBPAOBDPFKW-UHFFFAOYSA-N
MW665.76 g/mol
LogP9.09
Rot. Bonds7

About 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22031472) has the molecular formula C37H26F3N3O2S2 and a molecular weight of 665.76 g/mol. Its IUPAC name is 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22031472
Molecular FormulaC37H26F3N3O2S2
Molecular Weight665.76 g/mol
Exact Mass665.14
IUPAC Name4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)s1
InChIInChI=1S/C37H26F3N3O2S2/c1-47(44,45)34-20-19-33(46-34)29-21-22-41-32-18-17-25(23-30(29)32)31-24-43(42-35(31)37(38,39)40)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-24H,1H3
InChIKeyRBYUBPAOBDPFKW-UHFFFAOYSA-N
XLogP9.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22031472) is 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CS(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)s1.
What is the InChIKey of 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is RBYUBPAOBDPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3N3O2S2/c1-47(44,45)34-20-19-33(46-34)29-21-22-41-32-18-17-25(23-30(29)32)31-24-43(42-35(31)37(38,39)40)36(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-24H,1H3.
What are the key properties of 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 665.76 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonylthiophen-2-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22031472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).