3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one

C22H16FNOS2 — CID 4090525

IUPAC3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one
SMILESO=C(CC(Sc1cccc2cccnc12)c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H16FNOS2/c23-17-10-8-15(9-11-17)21(14-18(25)19-7-3-13-26-19)27-20-6-1-4-16-5-2-12-24-22(16)20/h1-13,21H,14H2
InChIKeyFCGLKHDBGRNEQQ-UHFFFAOYSA-N
MW393.51 g/mol
LogP6.54
Rot. Bonds6

About 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one

3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one (PubChem CID 4090525) has the molecular formula C22H16FNOS2 and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one
PubChem CID4090525
Molecular FormulaC22H16FNOS2
Molecular Weight393.51 g/mol
Exact Mass393.07
IUPAC Name3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one
SMILESO=C(CC(Sc1cccc2cccnc12)c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H16FNOS2/c23-17-10-8-15(9-11-17)21(14-18(25)19-7-3-13-26-19)27-20-6-1-4-16-5-2-12-24-22(16)20/h1-13,21H,14H2
InChIKeyFCGLKHDBGRNEQQ-UHFFFAOYSA-N
XLogP6.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one (CID 4090525) is 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one is O=C(CC(Sc1cccc2cccnc12)c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one?
The InChIKey is FCGLKHDBGRNEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNOS2/c23-17-10-8-15(9-11-17)21(14-18(25)19-7-3-13-26-19)27-20-6-1-4-16-5-2-12-24-22(16)20/h1-13,21H,14H2.
What are the key properties of 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one?
3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one has a molecular weight of 393.51 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-quinolin-8-ylsulfanyl-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 4090525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).