methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate

C11H13NO3S — CID 75413211

IUPACmethyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C11H13NO3S/c1-12(7-11(14)15-2)10(13)4-3-9-5-6-16-8-9/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyXQYMSCAMMFMULA-ONEGZZNKSA-N
MW239.30 g/mol
LogP1.39
Rot. Bonds4

About methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate

methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate (PubChem CID 75413211) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate
PubChem CID75413211
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)/C=C/c1ccsc1
InChIInChI=1S/C11H13NO3S/c1-12(7-11(14)15-2)10(13)4-3-9-5-6-16-8-9/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyXQYMSCAMMFMULA-ONEGZZNKSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
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 methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate (CID 75413211) is methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate is COC(=O)CN(C)C(=O)/C=C/c1ccsc1.
What is the InChIKey of methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate?
The InChIKey is XQYMSCAMMFMULA-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-12(7-11(14)15-2)10(13)4-3-9-5-6-16-8-9/h3-6,8H,7H2,1-2H3/b4-3+.
What are the key properties of methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate?
methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate has a molecular weight of 239.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(E)-3-thiophen-3-ylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 75413211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).