methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate

C11H14Cl2N2O2S — CID 102761391

IUPACmethyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCCCNc1nc(SCC(=O)OC)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2N2O2S/c1-3-4-14-10-7(12)5-8(13)11(15-10)18-6-9(16)17-2/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyYWMMHPDFVOUKRV-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.48
Rot. Bonds6

About methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate

methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate (PubChem CID 102761391) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate
PubChem CID102761391
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Namemethyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCCCNc1nc(SCC(=O)OC)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2N2O2S/c1-3-4-14-10-7(12)5-8(13)11(15-10)18-6-9(16)17-2/h5H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyYWMMHPDFVOUKRV-UHFFFAOYSA-N
XLogP3.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate (CID 102761391) is methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate is CCCNc1nc(SCC(=O)OC)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is YWMMHPDFVOUKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c1-3-4-14-10-7(12)5-8(13)11(15-10)18-6-9(16)17-2/h5H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate?
methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 309.22 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-dichloro-6-(propylamino)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 102761391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).