methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate

C11H12O5S — CID 46906542

IUPACmethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate
SMILESCCOC(=O)/C=C\Oc1ccsc1C(=O)OC
InChIInChI=1S/C11H12O5S/c1-3-15-9(12)4-6-16-8-5-7-17-10(8)11(13)14-2/h4-7H,3H2,1-2H3/b6-4-
InChIKeyIZKWHOFAHHZIQP-XQRVVYSFSA-N
MW256.28 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate

methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate (PubChem CID 46906542) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate
PubChem CID46906542
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Namemethyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate
SMILESCCOC(=O)/C=C\Oc1ccsc1C(=O)OC
InChIInChI=1S/C11H12O5S/c1-3-15-9(12)4-6-16-8-5-7-17-10(8)11(13)14-2/h4-7H,3H2,1-2H3/b6-4-
InChIKeyIZKWHOFAHHZIQP-XQRVVYSFSA-N
XLogP1.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate (CID 46906542) is methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate is CCOC(=O)/C=C\Oc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate?
The InChIKey is IZKWHOFAHHZIQP-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H12O5S/c1-3-15-9(12)4-6-16-8-5-7-17-10(8)11(13)14-2/h4-7H,3H2,1-2H3/b6-4-.
What are the key properties of methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate?
methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate has a molecular weight of 256.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-3-ethoxy-3-oxoprop-1-enoxy]thiophene-2-carboxylate is sourced from PubChem (CID 46906542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).