ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate

C12H17NO2S — CID 103257818

IUPACethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
SMILESC=C(CN[C@@H](C)c1cccs1)C(=O)OCC
InChIInChI=1S/C12H17NO2S/c1-4-15-12(14)9(2)8-13-10(3)11-6-5-7-16-11/h5-7,10,13H,2,4,8H2,1,3H3/t10-/m0/s1
InChIKeyGAVXESOGUBCYIC-JTQLQIEISA-N
MW239.34 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate

ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate (PubChem CID 103257818) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
PubChem CID103257818
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
SMILESC=C(CN[C@@H](C)c1cccs1)C(=O)OCC
InChIInChI=1S/C12H17NO2S/c1-4-15-12(14)9(2)8-13-10(3)11-6-5-7-16-11/h5-7,10,13H,2,4,8H2,1,3H3/t10-/m0/s1
InChIKeyGAVXESOGUBCYIC-JTQLQIEISA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoic acid
CID 103257806
ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate
CID 103258974
2-bromo-N-[(1R)-1-thiophen-2-ylethyl]prop-2-en-1-amine
CID 81408877
ethyl 2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]prop-2-enoate
CID 103258390
ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
CID 103257333
N-methyl-N-propan-2-yl-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81408875
ethyl 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777
N-cyclopropyl-N-ethyl-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81408188
N-(2-methylpropyl)-2-(1-thiophen-2-ylethylamino)acetamide
CID 43398125
N-(2,6-dichlorophenyl)-2-[[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 81407882
N-(2-methylbutan-2-yl)-2-[[(1S)-1-thiophen-2-ylethyl]amino]acetamide
CID 81409137
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate (CID 103257818) is ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate is C=C(CN[C@@H](C)c1cccs1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate?
The InChIKey is GAVXESOGUBCYIC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-15-12(14)9(2)8-13-10(3)11-6-5-7-16-11/h5-7,10,13H,2,4,8H2,1,3H3/t10-/m0/s1.
What are the key properties of ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate?
ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate has a molecular weight of 239.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 103257818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).