methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate

C16H19NO2S — CID 102459242

IUPACmethyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(CNCc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)14(10-15-8-5-9-20-15)12-17-11-13-6-3-2-4-7-13/h2-9,14,17H,10-12H2,1H3
InChIKeyBIYCHLYNKDJANY-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.87
Rot. Bonds7

About methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate

methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate (PubChem CID 102459242) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
PubChem CID102459242
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)C(CNCc1ccccc1)Cc1cccs1
InChIInChI=1S/C16H19NO2S/c1-19-16(18)14(10-15-8-5-9-20-15)12-17-11-13-6-3-2-4-7-13/h2-9,14,17H,10-12H2,1H3
InChIKeyBIYCHLYNKDJANY-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate
CID 102459243
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
benzyl 2-(thiophen-2-ylmethyl)butanoate
CID 132501737
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
CID 59469278
methyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-thiophen-2-ylpropanoate
CID 102253584
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate
CID 67438895
methyl 4-phenyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62881287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate (CID 102459242) is methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate is COC(=O)C(CNCc1ccccc1)Cc1cccs1.
What is the InChIKey of methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate?
The InChIKey is BIYCHLYNKDJANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-19-16(18)14(10-15-8-5-9-20-15)12-17-11-13-6-3-2-4-7-13/h2-9,14,17H,10-12H2,1H3.
What are the key properties of methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate?
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate has a molecular weight of 289.40 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 102459242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).