methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate

C12H12O5S — CID 169479630

IUPACmethyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)C(=O)c1ccc(C=CC(=O)OC)s1
InChIInChI=1S/C12H12O5S/c1-3-17-12(15)11(14)9-6-4-8(18-9)5-7-10(13)16-2/h4-7H,3H2,1-2H3
InChIKeyFMYSUTIQUWIIIF-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.68
Rot. Bonds5

About methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate

methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate (PubChem CID 169479630) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate
PubChem CID169479630
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Namemethyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)C(=O)c1ccc(C=CC(=O)OC)s1
InChIInChI=1S/C12H12O5S/c1-3-17-12(15)11(14)9-6-4-8(18-9)5-7-10(13)16-2/h4-7H,3H2,1-2H3
InChIKeyFMYSUTIQUWIIIF-UHFFFAOYSA-N
XLogP1.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate (CID 169479630) is methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate is CCOC(=O)C(=O)c1ccc(C=CC(=O)OC)s1.
What is the InChIKey of methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is FMYSUTIQUWIIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c1-3-17-12(15)11(14)9-6-4-8(18-9)5-7-10(13)16-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate?
methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 268.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 169479630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).