(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate

C21H20ClNO3S — CID 7433833

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
SMILESCSc1ccc2cc(COC(=O)CCOc3ccccc3C)c(Cl)nc2c1
InChIInChI=1S/C21H20ClNO3S/c1-14-5-3-4-6-19(14)25-10-9-20(24)26-13-16-11-15-7-8-17(27-2)12-18(15)23-21(16)22/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyYLKFVBQJSROHIU-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.43
Rot. Bonds7

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate (PubChem CID 7433833) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
PubChem CID7433833
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
SMILESCSc1ccc2cc(COC(=O)CCOc3ccccc3C)c(Cl)nc2c1
InChIInChI=1S/C21H20ClNO3S/c1-14-5-3-4-6-19(14)25-10-9-20(24)26-13-16-11-15-7-8-17(27-2)12-18(15)23-21(16)22/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyYLKFVBQJSROHIU-UHFFFAOYSA-N
XLogP5.43
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl quinoline-2-carboxylate
CID 7433982
trans-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7433160
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7432801
methyl 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methoxy]phenyl]acetate
CID 25499299
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 31837897
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 3-(2-methylphenoxy)propanoate
CID 55543684
(2-chloroquinolin-3-yl)methyl 2-(4-fluorophenoxy)acetate
CID 9458328
3-(2-methylphenoxy)-N-(4-methylsulfanylphenyl)propanamide
CID 9153894
3-(2-methylphenoxy)-N-(3-methylsulfanylphenyl)propanamide
CID 9402778
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-methylphenoxy)propanoate
CID 55316530
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
CID 30467920

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate (CID 7433833) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate is CSc1ccc2cc(COC(=O)CCOc3ccccc3C)c(Cl)nc2c1.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate?
The InChIKey is YLKFVBQJSROHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-14-5-3-4-6-19(14)25-10-9-20(24)26-13-16-11-15-7-8-17(27-2)12-18(15)23-21(16)22/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate has a molecular weight of 401.92 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 7433833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).