methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate

C14H8N2O3S — CID 2739711

IUPACmethyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C=C(C#N)C#N)o1
InChIInChI=1S/C14H8N2O3S/c1-18-14(17)13-11(4-5-20-13)12-3-2-10(19-12)6-9(7-15)8-16/h2-6H,1H3
InChIKeyFMRSKLJWKKKAGG-UHFFFAOYSA-N
MW284.30 g/mol
LogP3.23
Rot. Bonds3

About methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate (PubChem CID 2739711) has the molecular formula C14H8N2O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate
PubChem CID2739711
Molecular FormulaC14H8N2O3S
Molecular Weight284.30 g/mol
Exact Mass284.03
IUPAC Namemethyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(C=C(C#N)C#N)o1
InChIInChI=1S/C14H8N2O3S/c1-18-14(17)13-11(4-5-20-13)12-3-2-10(19-12)6-9(7-15)8-16/h2-6H,1H3
InChIKeyFMRSKLJWKKKAGG-UHFFFAOYSA-N
XLogP3.23
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate 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-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate (CID 2739711) is methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(C=C(C#N)C#N)o1.
What is the InChIKey of methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate?
The InChIKey is FMRSKLJWKKKAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O3S/c1-18-14(17)13-11(4-5-20-13)12-3-2-10(19-12)6-9(7-15)8-16/h2-6H,1H3.
What are the key properties of methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate has a molecular weight of 284.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2,2-dicyanoethenyl)furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2739711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).