ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate

C16H17F2NO2S — CID 117048795

IUPACethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(C)(Cc1cccs1)c1c(N)ccc(F)c1F
InChIInChI=1S/C16H17F2NO2S/c1-3-21-15(20)16(2,9-10-5-4-8-22-10)13-12(19)7-6-11(17)14(13)18/h4-8H,3,9,19H2,1-2H3
InChIKeyQURREKBSOMPRRR-UHFFFAOYSA-N
MW325.38 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate

ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate (PubChem CID 117048795) has the molecular formula C16H17F2NO2S and a molecular weight of 325.38 g/mol. Its IUPAC name is ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
PubChem CID117048795
Molecular FormulaC16H17F2NO2S
Molecular Weight325.38 g/mol
Exact Mass325.09
IUPAC Nameethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
SMILESCCOC(=O)C(C)(Cc1cccs1)c1c(N)ccc(F)c1F
InChIInChI=1S/C16H17F2NO2S/c1-3-21-15(20)16(2,9-10-5-4-8-22-10)13-12(19)7-6-11(17)14(13)18/h4-8H,3,9,19H2,1-2H3
InChIKeyQURREKBSOMPRRR-UHFFFAOYSA-N
XLogP3.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[3-amino-4-phenyl-5-(trifluoromethyl)thiophen-2-yl]acetate
CID 20699699
Ethyl 2-(2-amino-5-fluorophenyl)-2-ethylsulfanylacetate
CID 22751596
Ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264530
Ethyl 1-[4-[4-[5-fluoro-3-(hydroxyamino)thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264760
Methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 144984337
Methyl 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 64566425
Methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 79129163
Ethyl 2-(2-amino-4-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676882
Ethyl 2-(4-amino-2-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676884
Ethyl 2-(3-amino-5-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676899
Ethyl 2-(2-amino-5-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676912
Ethyl 2-(4-amino-3-fluorophenyl)sulfanyl-2-phenylacetate
CID 106676915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate?
The IUPAC name of ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate (CID 117048795) is ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate.
What is the SMILES notation for ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate?
The canonical SMILES for ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate is CCOC(=O)C(C)(Cc1cccs1)c1c(N)ccc(F)c1F.
What is the InChIKey of ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate?
The InChIKey is QURREKBSOMPRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2S/c1-3-21-15(20)16(2,9-10-5-4-8-22-10)13-12(19)7-6-11(17)14(13)18/h4-8H,3,9,19H2,1-2H3.
What are the key properties of ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate?
ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate has a molecular weight of 325.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 117048795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).