1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one

C35H32FNO4S2 — CID 142200009

IUPAC1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)C(C)(C)c1cc(-c2cccc(CC(C(=O)c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C35H32FNO4S2/c1-35(2,42(3)39)28-21-27-9-6-18-37-33(27)31(22-28)26-8-5-7-23(19-26)20-32(34(38)25-10-14-29(36)15-11-25)24-12-16-30(17-13-24)43(4,40)41/h5-19,21-22,32H,20H2,1-4H3
InChIKeyGOWZEQXQNSPKAO-UHFFFAOYSA-N
MW613.78 g/mol
LogP7.27
Rot. Bonds9

About 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one

1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one (PubChem CID 142200009) has the molecular formula C35H32FNO4S2 and a molecular weight of 613.78 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one
PubChem CID142200009
Molecular FormulaC35H32FNO4S2
Molecular Weight613.78 g/mol
Exact Mass613.18
IUPAC Name1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)C(C)(C)c1cc(-c2cccc(CC(C(=O)c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C35H32FNO4S2/c1-35(2,42(3)39)28-21-27-9-6-18-37-33(27)31(22-28)26-8-5-7-23(19-26)20-32(34(38)25-10-14-29(36)15-11-25)24-12-16-30(17-13-24)43(4,40)41/h5-19,21-22,32H,20H2,1-4H3
InChIKeyGOWZEQXQNSPKAO-UHFFFAOYSA-N
XLogP7.27
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one (CID 142200009) is 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one is CS(=O)C(C)(C)c1cc(-c2cccc(CC(C(=O)c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one?
The InChIKey is GOWZEQXQNSPKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO4S2/c1-35(2,42(3)39)28-21-27-9-6-18-37-33(27)31(22-28)26-8-5-7-23(19-26)20-32(34(38)25-10-14-29(36)15-11-25)24-12-16-30(17-13-24)43(4,40)41/h5-19,21-22,32H,20H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one?
1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one has a molecular weight of 613.78 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-[6-(2-methylsulfinylpropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 142200009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).