ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate

C13H21NO2S — CID 64668783

IUPACethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NC(C)c1ccc(C)s1
InChIInChI=1S/C13H21NO2S/c1-5-11(13(15)16-6-2)14-10(4)12-8-7-9(3)17-12/h7-8,10-11,14H,5-6H2,1-4H3
InChIKeyBJIXJYLVXFTXAT-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.05
Rot. Bonds6

About ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate

ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate (PubChem CID 64668783) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
PubChem CID64668783
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
SMILESCCOC(=O)C(CC)NC(C)c1ccc(C)s1
InChIInChI=1S/C13H21NO2S/c1-5-11(13(15)16-6-2)14-10(4)12-8-7-9(3)17-12/h7-8,10-11,14H,5-6H2,1-4H3
InChIKeyBJIXJYLVXFTXAT-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
The IUPAC name of ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate (CID 64668783) is ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate.
What is the SMILES notation for ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
The canonical SMILES for ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate is CCOC(=O)C(CC)NC(C)c1ccc(C)s1.
What is the InChIKey of ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
The InChIKey is BJIXJYLVXFTXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-5-11(13(15)16-6-2)14-10(4)12-8-7-9(3)17-12/h7-8,10-11,14H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate?
ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate has a molecular weight of 255.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate is sourced from PubChem (CID 64668783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).