methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate

C11H15FN2O2S — CID 155034873

IUPACmethyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccnc(N(C)C)c1F
InChIInChI=1S/C11H15FN2O2S/c1-14(2)11-10(12)8(4-6-13-11)17-7-5-9(15)16-3/h4,6H,5,7H2,1-3H3
InChIKeyAGGIXNDCSRXFCI-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.94
Rot. Bonds5

About methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate

methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate (PubChem CID 155034873) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate
PubChem CID155034873
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Namemethyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1ccnc(N(C)C)c1F
InChIInChI=1S/C11H15FN2O2S/c1-14(2)11-10(12)8(4-6-13-11)17-7-5-9(15)16-3/h4,6H,5,7H2,1-3H3
InChIKeyAGGIXNDCSRXFCI-UHFFFAOYSA-N
XLogP1.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate (CID 155034873) is methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1ccnc(N(C)C)c1F.
What is the InChIKey of methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate?
The InChIKey is AGGIXNDCSRXFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-14(2)11-10(12)8(4-6-13-11)17-7-5-9(15)16-3/h4,6H,5,7H2,1-3H3.
What are the key properties of methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate?
methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate has a molecular weight of 258.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(dimethylamino)-3-fluoro-4-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 155034873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).