methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate

C14H15NO3S — CID 89432936

IUPACmethyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate
SMILESCOC(=O)C(Oc1ccc2ncc(C)cc2c1)SC
InChIInChI=1S/C14H15NO3S/c1-9-6-10-7-11(4-5-12(10)15-8-9)18-14(19-3)13(16)17-2/h4-8,14H,1-3H3
InChIKeyJPZIYRVOFIFMKE-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate

methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate (PubChem CID 89432936) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate
PubChem CID89432936
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Namemethyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate
SMILESCOC(=O)C(Oc1ccc2ncc(C)cc2c1)SC
InChIInChI=1S/C14H15NO3S/c1-9-6-10-7-11(4-5-12(10)15-8-9)18-14(19-3)13(16)17-2/h4-8,14H,1-3H3
InChIKeyJPZIYRVOFIFMKE-UHFFFAOYSA-N
XLogP2.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-(3-methylquinolin-6-yl)butanoate
CID 116997841
2-(3-iodoquinolin-6-yl)oxy-N-[4-(methoxyamino)but-3-en-2-yl]-2-methylsulfanylacetamide
CID 91511525
(6-methoxyquinolin-3-yl)carbamic acid
CID 22326813
N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 70834367
N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565366
(3-methylquinolin-6-yl)hydrazine
CID 116997851
2-(3-ethynylquinolin-6-yl)oxy-N-(4-methoxy-2-methylbutan-2-yl)-2-methylsulfanylacetamide
CID 59565419
N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565478
1-methylsulfanyl-1-(3,7,8-trimethylquinolin-6-yl)oxypropan-2-one
CID 59565290
3-(3-methylquinolin-6-yl)propanoic acid
CID 83886586
2-(3-bromoquinolin-6-yl)oxy-N-[1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
CID 91610849
N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 87121958

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate?
The IUPAC name of methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate (CID 89432936) is methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate.
What is the SMILES notation for methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate?
The canonical SMILES for methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate is COC(=O)C(Oc1ccc2ncc(C)cc2c1)SC.
What is the InChIKey of methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate?
The InChIKey is JPZIYRVOFIFMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-9-6-10-7-11(4-5-12(10)15-8-9)18-14(19-3)13(16)17-2/h4-8,14H,1-3H3.
What are the key properties of methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate?
methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate has a molecular weight of 277.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylquinolin-6-yl)oxy-2-methylsulfanylacetate is sourced from PubChem (CID 89432936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).