1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone

C20H19FN2OS — CID 11002723

IUPAC1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CSCc2c(C)nc3cccc(F)c3c2N)c1
InChIInChI=1S/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23)
InChIKeyXNRMFIZTXQOTGR-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.90
Rot. Bonds5

About 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone

1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone (PubChem CID 11002723) has the molecular formula C20H19FN2OS and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone
PubChem CID11002723
Molecular FormulaC20H19FN2OS
Molecular Weight354.45 g/mol
Exact Mass354.12
IUPAC Name1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CSCc2c(C)nc3cccc(F)c3c2N)c1
InChIInChI=1S/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23)
InChIKeyXNRMFIZTXQOTGR-UHFFFAOYSA-N
XLogP4.90
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone 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 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone (CID 11002723) is 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone is CC(=O)c1cccc(CSCc2c(C)nc3cccc(F)c3c2N)c1.
What is the InChIKey of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone?
The InChIKey is XNRMFIZTXQOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2OS/c1-12-16(20(22)19-17(21)7-4-8-18(19)23-12)11-25-10-14-5-3-6-15(9-14)13(2)24/h3-9H,10-11H2,1-2H3,(H2,22,23).
What are the key properties of 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone?
1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-amino-5-fluoro-2-methylquinolin-3-yl)methylsulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 11002723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).