6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline

C26H25NO2S2 — CID 69374218

IUPAC6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCSc1ccccc1-c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)c3ncccc3c2)c1
InChIInChI=1S/C26H25NO2S2/c1-26(2,31(4,28)29)23-17-21(16-20-11-8-14-27-25(20)23)18-9-7-10-19(15-18)22-12-5-6-13-24(22)30-3/h5-17H,1-4H3
InChIKeyOFFZDXRKLQVODC-UHFFFAOYSA-N
MW447.63 g/mol
LogP6.57
Rot. Bonds5

About 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline

6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 69374218) has the molecular formula C26H25NO2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID69374218
Molecular FormulaC26H25NO2S2
Molecular Weight447.63 g/mol
Exact Mass447.13
IUPAC Name6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCSc1ccccc1-c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)c3ncccc3c2)c1
InChIInChI=1S/C26H25NO2S2/c1-26(2,31(4,28)29)23-17-21(16-20-11-8-14-27-25(20)23)18-9-7-10-19(15-18)22-12-5-6-13-24(22)30-3/h5-17H,1-4H3
InChIKeyOFFZDXRKLQVODC-UHFFFAOYSA-N
XLogP6.57
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline (CID 69374218) is 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline is CSc1ccccc1-c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)c3ncccc3c2)c1.
What is the InChIKey of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is OFFZDXRKLQVODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S2/c1-26(2,31(4,28)29)23-17-21(16-20-11-8-14-27-25(20)23)18-9-7-10-19(15-18)22-12-5-6-13-24(22)30-3/h5-17H,1-4H3.
What are the key properties of 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 447.63 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 69374218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).