2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone

C20H18FNO2S — CID 1134604

IUPAC2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C)cc2c1
InChIInChI=1S/C20H18FNO2S/c1-3-24-17-8-9-18-15(11-17)10-13(2)20(22-18)25-12-19(23)14-4-6-16(21)7-5-14/h4-11H,3,12H2,1-2H3
InChIKeyPRLZCHVKVRASDS-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.06
Rot. Bonds6

About 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone

2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 1134604) has the molecular formula C20H18FNO2S and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID1134604
Molecular FormulaC20H18FNO2S
Molecular Weight355.43 g/mol
Exact Mass355.10
IUPAC Name2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C)cc2c1
InChIInChI=1S/C20H18FNO2S/c1-3-24-17-8-9-18-15(11-17)10-13(2)20(22-18)25-12-19(23)14-4-6-16(21)7-5-14/h4-11H,3,12H2,1-2H3
InChIKeyPRLZCHVKVRASDS-UHFFFAOYSA-N
XLogP5.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone (CID 1134604) is 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone is CCOc1ccc2nc(SCC(=O)c3ccc(F)cc3)c(C)cc2c1.
What is the InChIKey of 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is PRLZCHVKVRASDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2S/c1-3-24-17-8-9-18-15(11-17)10-13(2)20(22-18)25-12-19(23)14-4-6-16(21)7-5-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 355.43 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-3-methylquinolin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 1134604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).