methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate

C15H18N2O2S — CID 62189130

IUPACmethyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate
SMILESCNc1nc2ccccc2cc1CSCCC(=O)OC
InChIInChI=1S/C15H18N2O2S/c1-16-15-12(10-20-8-7-14(18)19-2)9-11-5-3-4-6-13(11)17-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17)
InChIKeyCVLPOIAEGNAMKJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.07
Rot. Bonds6

About methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate

methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate (PubChem CID 62189130) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate
PubChem CID62189130
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate
SMILESCNc1nc2ccccc2cc1CSCCC(=O)OC
InChIInChI=1S/C15H18N2O2S/c1-16-15-12(10-20-8-7-14(18)19-2)9-11-5-3-4-6-13(11)17-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17)
InChIKeyCVLPOIAEGNAMKJ-UHFFFAOYSA-N
XLogP3.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(methylamino)quinolin-3-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

N-ethyl-3-(2-methoxyethylsulfanylmethyl)quinolin-2-amine
CID 62190013
N-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)quinolin-2-amine
CID 107756549
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
CID 43423006
3-[(2-bromophenyl)sulfanylmethyl]-N-methylquinolin-2-amine
CID 63487095
7-methoxy-3-(2-methoxyethylsulfanylmethyl)-N-methylquinolin-2-amine
CID 62189479
3-(cyclohexylsulfanylmethyl)-N-methylquinolin-2-amine
CID 63486932
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
methyl 3-[[2-(1H-imidazol-2-yl)phenyl]methylsulfanyl]propanoate
CID 67618421
methyl 3-[(5-amino-2-hydroxyphenyl)methylsulfanyl]propanoate
CID 43617731
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
methyl 2-[(2-hydrazinyl-7-methoxyquinolin-3-yl)methylsulfanyl]acetate
CID 62251194
3-[[2-ethoxyethyl(methyl)amino]methyl]-N-methylquinolin-2-amine
CID 81074205

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate (CID 62189130) is methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate is CNc1nc2ccccc2cc1CSCCC(=O)OC.
What is the InChIKey of methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate?
The InChIKey is CVLPOIAEGNAMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-16-15-12(10-20-8-7-14(18)19-2)9-11-5-3-4-6-13(11)17-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate?
methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate has a molecular weight of 290.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(methylamino)quinolin-3-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 62189130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).