ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate

C17H21NO2S — CID 62881288

IUPACethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)NCc1cccs1
InChIInChI=1S/C17H21NO2S/c1-2-20-17(19)16(18-13-15-9-6-12-21-15)11-10-14-7-4-3-5-8-14/h3-9,12,16,18H,2,10-11,13H2,1H3
InChIKeyBJXCGQXFPXFDMI-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.40
Rot. Bonds8

About ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate

ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate (PubChem CID 62881288) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
PubChem CID62881288
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
SMILESCCOC(=O)C(CCc1ccccc1)NCc1cccs1
InChIInChI=1S/C17H21NO2S/c1-2-20-17(19)16(18-13-15-9-6-12-21-15)11-10-14-7-4-3-5-8-14/h3-9,12,16,18H,2,10-11,13H2,1H3
InChIKeyBJXCGQXFPXFDMI-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
ethyl 2-(thiophen-2-ylmethylamino)nonanoate
CID 63523767
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
3-phenyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 20720633
(2S)-2-[[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-3-thiophen-2-ylpropanoyl]amino]propanoic acid
CID 70478138
ethyl 3-methyl-2-(thiophen-2-ylmethylamino)pentanoate
CID 61319361
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
ethyl (2S)-2-(benzylamino)-3-(2-phenylethylamino)propanoate
CID 10936300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
The IUPAC name of ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate (CID 62881288) is ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate.
What is the SMILES notation for ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
The canonical SMILES for ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate is CCOC(=O)C(CCc1ccccc1)NCc1cccs1.
What is the InChIKey of ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
The InChIKey is BJXCGQXFPXFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-2-20-17(19)16(18-13-15-9-6-12-21-15)11-10-14-7-4-3-5-8-14/h3-9,12,16,18H,2,10-11,13H2,1H3.
What are the key properties of ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate?
ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate has a molecular weight of 303.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate is sourced from PubChem (CID 62881288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).