ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate

C15H24N2O2S — CID 102925707

IUPACethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1cc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C15H24N2O2S/c1-5-7-16-13(15(18)19-6-2)10-20-14-9-11(3)8-12(4)17-14/h8-9,13,16H,5-7,10H2,1-4H3
InChIKeyTZWRTYSKUJJYTM-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.72
Rot. Bonds8

About ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate

ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate (PubChem CID 102925707) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate
PubChem CID102925707
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Nameethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1cc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C15H24N2O2S/c1-5-7-16-13(15(18)19-6-2)10-20-14-9-11(3)8-12(4)17-14/h8-9,13,16H,5-7,10H2,1-4H3
InChIKeyTZWRTYSKUJJYTM-UHFFFAOYSA-N
XLogP2.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate
CID 102925808
methyl 2-(cyclopropylamino)-3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanoate
CID 102925697
5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-propylpentan-2-amine
CID 102926475
N-[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethyl]propan-1-amine
CID 102925512
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propanehydrazide
CID 102926020
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-(propylamino)propanoate
CID 107771748
1-amino-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]butan-2-ol
CID 102926755
1-(3,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanamine
CID 102926515
1-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
CID 102926365
ethyl 2-(propylamino)butanoate
CID 60795885
1-(3-aminophenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]ethanol
CID 102924753

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate?
The IUPAC name of ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate (CID 102925707) is ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate?
The canonical SMILES for ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate is CCCNC(CSc1cc(C)cc(C)n1)C(=O)OCC.
What is the InChIKey of ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate?
The InChIKey is TZWRTYSKUJJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-7-16-13(15(18)19-6-2)10-20-14-9-11(3)8-12(4)17-14/h8-9,13,16H,5-7,10H2,1-4H3.
What are the key properties of ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate?
ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate has a molecular weight of 296.44 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)propanoate is sourced from PubChem (CID 102925707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).