ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate

C13H19NO2S — CID 103259364

IUPACethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate
SMILESC=C(CNCc1sccc1CC)C(=O)OCC
InChIInChI=1S/C13H19NO2S/c1-4-11-6-7-17-12(11)9-14-8-10(3)13(15)16-5-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyYGNMMGMZQFFZBM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.52
Rot. Bonds7

About ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate

ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate (PubChem CID 103259364) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate
PubChem CID103259364
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate
SMILESC=C(CNCc1sccc1CC)C(=O)OCC
InChIInChI=1S/C13H19NO2S/c1-4-11-6-7-17-12(11)9-14-8-10(3)13(15)16-5-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyYGNMMGMZQFFZBM-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate (CID 103259364) is ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate is C=C(CNCc1sccc1CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
The InChIKey is YGNMMGMZQFFZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-11-6-7-17-12(11)9-14-8-10(3)13(15)16-5-2/h6-7,14H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate?
ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate has a molecular weight of 253.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3-ethylthiophen-2-yl)methylamino]methyl]prop-2-enoate is sourced from PubChem (CID 103259364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).