4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline

C21H14F3NO2S2 — CID 68876399

IUPAC4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1ccc(-c2csc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C21H14F3NO2S2/c1-29(26,27)15-7-5-13(6-8-15)14-11-19(28-12-14)16-9-10-25-20-17(16)3-2-4-18(20)21(22,23)24/h2-12H,1H3
InChIKeyNYPYGAJIEGDKCO-UHFFFAOYSA-N
MW433.48 g/mol
LogP6.05
Rot. Bonds3

About 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline

4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline (PubChem CID 68876399) has the molecular formula C21H14F3NO2S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline
PubChem CID68876399
Molecular FormulaC21H14F3NO2S2
Molecular Weight433.48 g/mol
Exact Mass433.04
IUPAC Name4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline
SMILESCS(=O)(=O)c1ccc(-c2csc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C21H14F3NO2S2/c1-29(26,27)15-7-5-13(6-8-15)14-11-19(28-12-14)16-9-10-25-20-17(16)3-2-4-18(20)21(22,23)24/h2-12H,1H3
InChIKeyNYPYGAJIEGDKCO-UHFFFAOYSA-N
XLogP6.05
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline (CID 68876399) is 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline is CS(=O)(=O)c1ccc(-c2csc(-c3ccnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline?
The InChIKey is NYPYGAJIEGDKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3NO2S2/c1-29(26,27)15-7-5-13(6-8-15)14-11-19(28-12-14)16-9-10-25-20-17(16)3-2-4-18(20)21(22,23)24/h2-12H,1H3.
What are the key properties of 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline?
4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline has a molecular weight of 433.48 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylphenyl)thiophen-2-yl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68876399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).