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

C25H24N2O2S2 — CID 69375812

IUPAC6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCSc1cccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)c4ncccc4c3)c2)n1
InChIInChI=1S/C25H24N2O2S2/c1-25(2,31(4,28)29)21-16-20(15-19-10-7-13-26-24(19)21)17-8-5-9-18(14-17)22-11-6-12-23(27-22)30-3/h5-16H,1-4H3
InChIKeyLFIBJJXDKPUOGK-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.97
Rot. Bonds5

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

6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 69375812) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID69375812
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC Name6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCSc1cccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)c4ncccc4c3)c2)n1
InChIInChI=1S/C25H24N2O2S2/c1-25(2,31(4,28)29)21-16-20(15-19-10-7-13-26-24(19)21)17-8-5-9-18(14-17)22-11-6-12-23(27-22)30-3/h5-16H,1-4H3
InChIKeyLFIBJJXDKPUOGK-UHFFFAOYSA-N
XLogP5.97
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-(2-methylsulfanylphenyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline
CID 69374218
1-[2-hydroxy-4-[3-[8-(2-methylsulfonylpropan-2-yl)quinolin-6-yl]phenyl]phenyl]ethanone
CID 69377129
8-(2-methylsulfonylpropan-2-yl)-6-[3-(6-phenylmethoxy-3-pyridinyl)phenyl]quinoline
CID 69374134
6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline
CID 11754393
2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 69373655
6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline
CID 68958878
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 68956671
8-[3-(5-chlorothiophen-2-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10478502
8-methylsulfanylsulfonylquinoline
CID 913226
6-(2-methylsulfonylpropan-2-yl)quinoline
CID 91258076
6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline
CID 68956658

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline (CID 69375812) is 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline is CSc1cccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)c4ncccc4c3)c2)n1.
What is the InChIKey of 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is LFIBJJXDKPUOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-25(2,31(4,28)29)21-16-20(15-19-10-7-13-26-24(19)21)17-8-5-9-18(14-17)22-11-6-12-23(27-22)30-3/h5-16H,1-4H3.
What are the key properties of 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline?
6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 448.61 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-methylsulfanyl-2-pyridinyl)phenyl]-8-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 69375812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).