ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate

C9H13NO2S — CID 4654193

IUPACethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
SMILESCCOC(=O)C(N)c1sccc1C
InChIInChI=1S/C9H13NO2S/c1-3-12-9(11)7(10)8-6(2)4-5-13-8/h4-5,7H,3,10H2,1-2H3
InChIKeyOLKCARBXKHAGKW-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.62
Rot. Bonds3

About ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate

ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate (PubChem CID 4654193) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
PubChem CID4654193
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Nameethyl 2-amino-2-(3-methylthiophen-2-yl)acetate
SMILESCCOC(=O)C(N)c1sccc1C
InChIInChI=1S/C9H13NO2S/c1-3-12-9(11)7(10)8-6(2)4-5-13-8/h4-5,7H,3,10H2,1-2H3
InChIKeyOLKCARBXKHAGKW-UHFFFAOYSA-N
XLogP1.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-methylthiophen-2-yl)propanamide
CID 43147956
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
2-(diethoxymethyl)-3-methylthiophene
CID 146004797
2-(3-methylthiophen-2-yl)butanoic acid
CID 79991313
(1S)-2-methyl-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171222735
(1R)-1-(3-methylthiophen-2-yl)pentan-1-amine
CID 55276293
2,4-diamino-4-(3-methylthiophen-2-yl)butanoic acid
CID 116942752
(1S)-2,2-difluoro-1-(3-methylthiophen-2-yl)ethanamine
CID 130649294
1-(3-methylthiophen-2-yl)hexan-1-amine;hydrochloride
CID 86262849
ethyl 2-(3-bromothiophen-2-yl)pentanoate
CID 83043654
ethyl 4-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991436
2,3-diamino-3-(3-methylthiophen-2-yl)propan-1-ol
CID 116942474

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate?
The IUPAC name of ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate (CID 4654193) is ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate.
What is the SMILES notation for ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate?
The canonical SMILES for ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate is CCOC(=O)C(N)c1sccc1C.
What is the InChIKey of ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate?
The InChIKey is OLKCARBXKHAGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-3-12-9(11)7(10)8-6(2)4-5-13-8/h4-5,7H,3,10H2,1-2H3.
What are the key properties of ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate?
ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate has a molecular weight of 199.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-(3-methylthiophen-2-yl)acetate is sourced from PubChem (CID 4654193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).