methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate

C13H20N2O2S — CID 83123259

IUPACmethyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate
SMILESCCNC(C)c1ccc(SCCC(=O)OC)cn1
InChIInChI=1S/C13H20N2O2S/c1-4-14-10(2)12-6-5-11(9-15-12)18-8-7-13(16)17-3/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyLVCQDEBDCAGWKW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.41
Rot. Bonds7

About methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate

methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate (PubChem CID 83123259) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate
PubChem CID83123259
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate
SMILESCCNC(C)c1ccc(SCCC(=O)OC)cn1
InChIInChI=1S/C13H20N2O2S/c1-4-14-10(2)12-6-5-11(9-15-12)18-8-7-13(16)17-3/h5-6,9-10,14H,4,7-8H2,1-3H3
InChIKeyLVCQDEBDCAGWKW-UHFFFAOYSA-N
XLogP2.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(6-chloro-3-pyridinyl)sulfanyl]propanoate
CID 146317804
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine
CID 114790588
methyl 3-[4-[(1R)-1-aminoethyl]phenyl]sulfanylpropanoate
CID 63370198
N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-2-pyridinyl]ethyl]propan-1-amine
CID 83124242
N-ethyl-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
CID 83123426
N-methyl-1-[5-(2-methylsulfonylethylsulfanyl)-2-pyridinyl]ethanamine
CID 83124400
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine
CID 83111048
1-[5-(2-bromophenyl)sulfanyl-2-pyridinyl]-N-ethylethanamine
CID 83124054
(1S)-1-(5-propylsulfanyl-2-pyridinyl)ethanol
CID 83128388
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate (CID 83123259) is methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate is CCNC(C)c1ccc(SCCC(=O)OC)cn1.
What is the InChIKey of methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate?
The InChIKey is LVCQDEBDCAGWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-14-10(2)12-6-5-11(9-15-12)18-8-7-13(16)17-3/h5-6,9-10,14H,4,7-8H2,1-3H3.
What are the key properties of methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate?
methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate has a molecular weight of 268.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 83123259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).