methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate

C16H19NO2S — CID 78992949

IUPACmethyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCc1cc(C)nc2ccccc12
InChIInChI=1S/C16H19NO2S/c1-11(16(18)19-3)9-20-10-13-8-12(2)17-15-7-5-4-6-14(13)15/h4-8,11H,9-10H2,1-3H3
InChIKeyXOMPPWQKSSNYDS-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate

methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate (PubChem CID 78992949) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate
PubChem CID78992949
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)CSCc1cc(C)nc2ccccc12
InChIInChI=1S/C16H19NO2S/c1-11(16(18)19-3)9-20-10-13-8-12(2)17-15-7-5-4-6-14(13)15/h4-8,11H,9-10H2,1-3H3
InChIKeyXOMPPWQKSSNYDS-UHFFFAOYSA-N
XLogP3.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]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-(2-methylquinolin-4-yl)acetic acid
CID 79019861
methyl 2-[(2-methylquinolin-4-yl)amino]propanoate
CID 43525443
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
CID 66115356
methyl 4-[(2-methylquinolin-4-yl)methyl]benzoate
CID 22282550
2-(aminomethyl)-3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 106488509
3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
3-methyl-2-[(2-methylquinolin-4-yl)methylamino]butanoic acid
CID 79235216
2-methyl-2-[(2-methylquinolin-4-yl)methylamino]propanamide
CID 79234871
3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 83136004
methyl 3-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-2-methylpropanoate
CID 113453500
methyl 2-iodo-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
CID 103493219
methyl 2-hydroxy-3-[(2-methylquinoline-4-carbonyl)amino]propanoate
CID 103879325

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate (CID 78992949) is methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate is COC(=O)C(C)CSCc1cc(C)nc2ccccc12.
What is the InChIKey of methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate?
The InChIKey is XOMPPWQKSSNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(16(18)19-3)9-20-10-13-8-12(2)17-15-7-5-4-6-14(13)15/h4-8,11H,9-10H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate?
methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate has a molecular weight of 289.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 78992949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).