ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate

C11H15NO2S — CID 103237406

IUPACethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate
SMILESC=C(CNCc1cccs1)C(=O)OCC
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)9(2)7-12-8-10-5-4-6-15-10/h4-6,12H,2-3,7-8H2,1H3
InChIKeyVFNFMZUKKPIECW-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.96
Rot. Bonds6

About ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate

ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate (PubChem CID 103237406) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate
PubChem CID103237406
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nameethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate
SMILESC=C(CNCc1cccs1)C(=O)OCC
InChIInChI=1S/C11H15NO2S/c1-3-14-11(13)9(2)7-12-8-10-5-4-6-15-10/h4-6,12H,2-3,7-8H2,1H3
InChIKeyVFNFMZUKKPIECW-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate (CID 103237406) is ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate is C=C(CNCc1cccs1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate?
The InChIKey is VFNFMZUKKPIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-14-11(13)9(2)7-12-8-10-5-4-6-15-10/h4-6,12H,2-3,7-8H2,1H3.
What are the key properties of ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate?
ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate has a molecular weight of 225.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(thiophen-2-ylmethylamino)methyl]prop-2-enoate is sourced from PubChem (CID 103237406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).