ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate

C12H19NO2S — CID 60811608

IUPACethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate
SMILESCCOC(=O)CNC(C)c1cc(C)sc1C
InChIInChI=1S/C12H19NO2S/c1-5-15-12(14)7-13-9(3)11-6-8(2)16-10(11)4/h6,9,13H,5,7H2,1-4H3
InChIKeyKKTYCSSOJAAAGH-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.58
Rot. Bonds5

About ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate

ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate (PubChem CID 60811608) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate
PubChem CID60811608
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Nameethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate
SMILESCCOC(=O)CNC(C)c1cc(C)sc1C
InChIInChI=1S/C12H19NO2S/c1-5-15-12(14)7-13-9(3)11-6-8(2)16-10(11)4/h6,9,13H,5,7H2,1-4H3
InChIKeyKKTYCSSOJAAAGH-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
The IUPAC name of ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate (CID 60811608) is ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate.
What is the SMILES notation for ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
The canonical SMILES for ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate is CCOC(=O)CNC(C)c1cc(C)sc1C.
What is the InChIKey of ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
The InChIKey is KKTYCSSOJAAAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-5-15-12(14)7-13-9(3)11-6-8(2)16-10(11)4/h6,9,13H,5,7H2,1-4H3.
What are the key properties of ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate?
ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate has a molecular weight of 241.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]acetate is sourced from PubChem (CID 60811608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).