3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline

C22H16F3NO2S2 — CID 68879022

IUPAC3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1csc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C22H16F3NO2S2/c1-13-11-26-21-17(7-4-8-18(21)22(23,24)25)20(13)15-10-19(29-12-15)14-5-3-6-16(9-14)30(2,27)28/h3-12H,1-2H3
InChIKeyHMJOBOLNKGPQCI-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.36
Rot. Bonds3

About 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline

3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline (PubChem CID 68879022) has the molecular formula C22H16F3NO2S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
PubChem CID68879022
Molecular FormulaC22H16F3NO2S2
Molecular Weight447.50 g/mol
Exact Mass447.06
IUPAC Name3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1csc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C22H16F3NO2S2/c1-13-11-26-21-17(7-4-8-18(21)22(23,24)25)20(13)15-10-19(29-12-15)14-5-3-6-16(9-14)30(2,27)28/h3-12H,1-2H3
InChIKeyHMJOBOLNKGPQCI-UHFFFAOYSA-N
XLogP6.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline (CID 68879022) is 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1csc(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline?
The InChIKey is HMJOBOLNKGPQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2S2/c1-13-11-26-21-17(7-4-8-18(21)22(23,24)25)20(13)15-10-19(29-12-15)14-5-3-6-16(9-14)30(2,27)28/h3-12H,1-2H3.
What are the key properties of 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline has a molecular weight of 447.50 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 68879022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).