methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate

C14H12O5S — CID 2105940

IUPACmethyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2cccs2)o1
InChIInChI=1S/C14H12O5S/c1-17-14(16)12-6-4-10(19-12)9-18-13(15)7-5-11-3-2-8-20-11/h2-8H,9H2,1H3/b7-5+
InChIKeyPYJCMKXGPJLBBG-FNORWQNLSA-N
MW292.31 g/mol
LogP2.88
Rot. Bonds5

About methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate (PubChem CID 2105940) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
PubChem CID2105940
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Namemethyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)/C=C/c2cccs2)o1
InChIInChI=1S/C14H12O5S/c1-17-14(16)12-6-4-10(19-12)9-18-13(15)7-5-11-3-2-8-20-11/h2-8H,9H2,1H3/b7-5+
InChIKeyPYJCMKXGPJLBBG-FNORWQNLSA-N
XLogP2.88
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate (CID 2105940) is methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)/C=C/c2cccs2)o1.
What is the InChIKey of methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is PYJCMKXGPJLBBG-FNORWQNLSA-N. The full InChI is InChI=1S/C14H12O5S/c1-17-14(16)12-6-4-10(19-12)9-18-13(15)7-5-11-3-2-8-20-11/h2-8H,9H2,1H3/b7-5+.
What are the key properties of methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-thiophen-2-ylprop-2-enoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 2105940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).