ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate

C15H15ClFNO2S — CID 114453685

IUPACethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H15ClFNO2S/c1-2-20-15(19)14(18-9-13-4-3-5-21-13)10-6-11(16)8-12(17)7-10/h3-8,14,18H,2,9H2,1H3
InChIKeyWALVPZOWFRHSGD-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.93
Rot. Bonds6

About ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate

ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate (PubChem CID 114453685) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
PubChem CID114453685
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC Nameethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate
SMILESCCOC(=O)C(NCc1cccs1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C15H15ClFNO2S/c1-2-20-15(19)14(18-9-13-4-3-5-21-13)10-6-11(16)8-12(17)7-10/h3-8,14,18H,2,9H2,1H3
InChIKeyWALVPZOWFRHSGD-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 114453595
ethyl 2-(4-fluoro-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 62121692
ethyl 2-(3-bromo-4-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 83233271
ethyl 2-(2-bromo-5-chlorophenyl)-2-(thiophen-2-ylmethylamino)acetate
CID 66156855
ethyl 2-thiophen-3-yl-2-(thiophen-2-ylmethylamino)acetate
CID 54895068
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
ethyl 2-(4-bromo-5-methylthiophen-2-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 102840934
2-(4-chloro-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 114843727
ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
CID 61319361
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl (2S)-2-(2-chlorophenyl)-2-(2-thiophen-2-ylethylamino)acetate;hydrochloride
CID 141274258
ethyl 2-cyclopropyl-2-(thiophen-2-ylmethylamino)acetate
CID 61310739

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate?
The IUPAC name of ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate (CID 114453685) is ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate?
The canonical SMILES for ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate is CCOC(=O)C(NCc1cccs1)c1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate?
The InChIKey is WALVPZOWFRHSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-2-20-15(19)14(18-9-13-4-3-5-21-13)10-6-11(16)8-12(17)7-10/h3-8,14,18H,2,9H2,1H3.
What are the key properties of ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate?
ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate has a molecular weight of 327.81 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-5-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetate is sourced from PubChem (CID 114453685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).