methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate

C14H15NO2S — CID 864543

IUPACmethyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(C)ccc2cc1C
InChIInChI=1S/C14H15NO2S/c1-9-4-5-11-7-10(2)14(15-12(11)6-9)18-8-13(16)17-3/h4-7H,8H2,1-3H3
InChIKeyUPASCXOUXAAJJS-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate

methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate (PubChem CID 864543) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
PubChem CID864543
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namemethyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2cc(C)ccc2cc1C
InChIInChI=1S/C14H15NO2S/c1-9-4-5-11-7-10(2)14(15-12(11)6-9)18-8-13(16)17-3/h4-7H,8H2,1-3H3
InChIKeyUPASCXOUXAAJJS-UHFFFAOYSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetate
CID 654307
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
N-benzyl-2-(3,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 864546
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 3189723
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 1176124
N-(2,5-dimethylphenyl)-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide
CID 1440391
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
N-(3,5-dimethoxyphenyl)-2-(3-ethyl-7-methylquinolin-2-yl)sulfanylacetamide
CID 1440450
2-(3,7-dimethylquinolin-2-yl)sulfanyl-N,N-diethylethanamine;hydrochloride
CID 171700204
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 859832
methyl 2-[1-[(3-methylquinolin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777068
methyl 2-(2-methoxy-5-methylphenyl)sulfanylacetate
CID 117033992

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate (CID 864543) is methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate is COC(=O)CSc1nc2cc(C)ccc2cc1C.
What is the InChIKey of methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate?
The InChIKey is UPASCXOUXAAJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-9-4-5-11-7-10(2)14(15-12(11)6-9)18-8-13(16)17-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate?
methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate has a molecular weight of 261.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate is sourced from PubChem (CID 864543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).