methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate

C14H15NO2S — CID 66115356

IUPACmethyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccnc2ccccc12
InChIInChI=1S/C14H15NO2S/c1-10(14(16)17-2)9-18-13-7-8-15-12-6-4-3-5-11(12)13/h3-8,10H,9H2,1-2H3
InChIKeyAKSIHKITUAEANK-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.14
Rot. Bonds4

About methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate

methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate (PubChem CID 66115356) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
PubChem CID66115356
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namemethyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate
SMILESCOC(=O)C(C)CSc1ccnc2ccccc12
InChIInChI=1S/C14H15NO2S/c1-10(14(16)17-2)9-18-13-7-8-15-12-6-4-3-5-11(12)13/h3-8,10H,9H2,1-2H3
InChIKeyAKSIHKITUAEANK-UHFFFAOYSA-N
XLogP3.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-quinolin-4-ylsulfanylpropan-1-ol
CID 66105524
2-quinolin-4-ylsulfanylacetohydrazide
CID 57355260
methyl 2-(quinolin-4-ylmethylamino)propanoate
CID 55251614
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
methyl 3-amino-2-methyl-4-quinolin-4-ylbutanoate
CID 171618052
3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
CID 103973243
1-(4-propan-2-ylphenyl)-2-quinolin-4-ylsulfanylethanone
CID 18790524
methyl 2-methyl-3-[(2-methylquinolin-4-yl)methylsulfanyl]propanoate
CID 78992949
methyl (2S)-2-amino-2-quinolin-4-ylacetate;hydrochloride
CID 171217015
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate?
The IUPAC name of methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate (CID 66115356) is methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate is COC(=O)C(C)CSc1ccnc2ccccc12.
What is the InChIKey of methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate?
The InChIKey is AKSIHKITUAEANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10(14(16)17-2)9-18-13-7-8-15-12-6-4-3-5-11(12)13/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate?
methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate has a molecular weight of 261.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-quinolin-4-ylsulfanylpropanoate is sourced from PubChem (CID 66115356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).