(2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide

C21H22FN3O2S — CID 126463051

IUPAC(2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide
SMILESC[C@H](NCc1cc2ccc(F)cc2nc1OCCSc1ccccc1)C(N)=O
InChIInChI=1S/C21H22FN3O2S/c1-14(20(23)26)24-13-16-11-15-7-8-17(22)12-19(15)25-21(16)27-9-10-28-18-5-3-2-4-6-18/h2-8,11-12,14,24H,9-10,13H2,1H3,(H2,23,26)/t14-/m0/s1
InChIKeyUAWAGDHXBOHZMI-AWEZNQCLSA-N
MW399.49 g/mol
LogP3.51
Rot. Bonds9

About (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide

(2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide (PubChem CID 126463051) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide
PubChem CID126463051
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name(2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide
SMILESC[C@H](NCc1cc2ccc(F)cc2nc1OCCSc1ccccc1)C(N)=O
InChIInChI=1S/C21H22FN3O2S/c1-14(20(23)26)24-13-16-11-15-7-8-17(22)12-19(15)25-21(16)27-9-10-28-18-5-3-2-4-6-18/h2-8,11-12,14,24H,9-10,13H2,1H3,(H2,23,26)/t14-/m0/s1
InChIKeyUAWAGDHXBOHZMI-AWEZNQCLSA-N
XLogP3.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide 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 (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide?
The IUPAC name of (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide (CID 126463051) is (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide.
What is the SMILES notation for (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide?
The canonical SMILES for (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide is C[C@H](NCc1cc2ccc(F)cc2nc1OCCSc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide?
The InChIKey is UAWAGDHXBOHZMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14(20(23)26)24-13-16-11-15-7-8-17(22)12-19(15)25-21(16)27-9-10-28-18-5-3-2-4-6-18/h2-8,11-12,14,24H,9-10,13H2,1H3,(H2,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide?
(2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide has a molecular weight of 399.49 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-fluoro-2-(2-phenylsulfanylethoxy)quinolin-3-yl]methylamino]propanamide is sourced from PubChem (CID 126463051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).