methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate

C16H13NO5S — CID 2764728

IUPACmethyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate
SMILESCCOC(=O)C(C#N)=Cc1ccc(-c2ccsc2C(=O)OC)o1
InChIInChI=1S/C16H13NO5S/c1-3-21-15(18)10(9-17)8-11-4-5-13(22-11)12-6-7-23-14(12)16(19)20-2/h4-8H,3H2,1-2H3
InChIKeyQHISWGCVIQCFQD-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.26
Rot. Bonds5

About methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate (PubChem CID 2764728) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate
PubChem CID2764728
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Namemethyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate
SMILESCCOC(=O)C(C#N)=Cc1ccc(-c2ccsc2C(=O)OC)o1
InChIInChI=1S/C16H13NO5S/c1-3-21-15(18)10(9-17)8-11-4-5-13(22-11)12-6-7-23-14(12)16(19)20-2/h4-8H,3H2,1-2H3
InChIKeyQHISWGCVIQCFQD-UHFFFAOYSA-N
XLogP3.26
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate (CID 2764728) is methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate is CCOC(=O)C(C#N)=Cc1ccc(-c2ccsc2C(=O)OC)o1.
What is the InChIKey of methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate?
The InChIKey is QHISWGCVIQCFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-3-21-15(18)10(9-17)8-11-4-5-13(22-11)12-6-7-23-14(12)16(19)20-2/h4-8H,3H2,1-2H3.
What are the key properties of methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2764728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).