methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate

C13H14N2O2S — CID 43617645

IUPACmethyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)c2ncccc12
InChIInChI=1S/C13H14N2O2S/c1-17-12(16)6-8-18-11-5-4-10(14)13-9(11)3-2-7-15-13/h2-5,7H,6,8,14H2,1H3
InChIKeyYMTWOIFMRSJEQT-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate

methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate (PubChem CID 43617645) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
PubChem CID43617645
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(N)c2ncccc12
InChIInChI=1S/C13H14N2O2S/c1-17-12(16)6-8-18-11-5-4-10(14)13-9(11)3-2-7-15-13/h2-5,7H,6,8,14H2,1H3
InChIKeyYMTWOIFMRSJEQT-UHFFFAOYSA-N
XLogP2.47
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-aminoisoquinolin-8-yl)sulfanylpropanoate
CID 103140969
methyl 3-[(5-aminoquinolin-8-yl)sulfonylamino]propanoate
CID 104850376
5-propan-2-ylsulfanylquinolin-8-amine
CID 60886799
methyl 3-[(2-amino-3-pyridinyl)methylsulfanyl]propanoate
CID 62466963
methyl 3-(4-amino-3-fluorophenyl)sulfanylpropanoate
CID 79141965
2-(8-aminoquinolin-5-yl)oxy-N-butan-2-ylacetamide
CID 116524797
methyl 3-(2-amino-4-sulfamoylphenyl)sulfanylpropanoate
CID 43617667
3-(3-methoxy-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 105062859
methyl 3-(2-amino-3-carbamoylphenyl)sulfanylpropanoate
CID 115547531
hydrazinyl 3-[(3-amino-2-pyridinyl)sulfanyl]propanoate
CID 66338434
N-(8-aminoquinolin-5-yl)-2-methoxy-2-methylpropanamide
CID 103017992
5-(methoxymethoxy)quinolin-8-amine
CID 116524711

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate (CID 43617645) is methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate is COC(=O)CCSc1ccc(N)c2ncccc12.
What is the InChIKey of methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate?
The InChIKey is YMTWOIFMRSJEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-17-12(16)6-8-18-11-5-4-10(14)13-9(11)3-2-7-15-13/h2-5,7H,6,8,14H2,1H3.
What are the key properties of methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate?
methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate has a molecular weight of 262.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-aminoquinolin-5-yl)sulfanylpropanoate is sourced from PubChem (CID 43617645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).