(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate

C14H7F2NO2S — CID 91483040

IUPAC(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate
SMILESC=Cc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)s1
InChIInChI=1S/C14H7F2NO2S/c1-2-9-3-4-13(20-9)14(18)19-8-5-11(15)10(7-17)12(16)6-8/h2-6H,1H2
InChIKeyHSGJPMZHARKYDG-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.76
Rot. Bonds3

About (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate

(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate (PubChem CID 91483040) has the molecular formula C14H7F2NO2S and a molecular weight of 291.28 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate
PubChem CID91483040
Molecular FormulaC14H7F2NO2S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate
SMILESC=Cc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)s1
InChIInChI=1S/C14H7F2NO2S/c1-2-9-3-4-13(20-9)14(18)19-8-5-11(15)10(7-17)12(16)6-8/h2-6H,1H2
InChIKeyHSGJPMZHARKYDG-UHFFFAOYSA-N
XLogP3.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Cyanophenyl) 2-thiophen-3-ylacetate
CID 7741427
4-Acetylphenyl 2-thiophenecarboxylate
CID 766060
5-(2-Oxochromen-6-yl)thiophene-2-carbonitrile
CID 134150642
4-Propylphenyl 2-thiophenecarboxylate
CID 734131
3-(3-Amino-2-cyano-3-oxo-1-propen-1-yl)phenyl 2-thiophenecarboxylate
CID 1121061
4-Methylphenyl thiophene-2-carboxylate
CID 222495
3-[(4-Formylphenoxy)methyl]thiophene-2-carbonitrile
CID 2797328
(4-Fluorophenyl) 3-methylthiophene-2-carboxylate
CID 2339664
(3-Fluorophenyl) 3-methylthiophene-2-carboxylate
CID 3959751
[4-(Trifluoromethyl)phenyl] thiophene-2-carboxylate
CID 134965627
(4-Fluorophenyl) thiophene-3-carboxylate
CID 153773182
2-Thiophenecarboxylic acid, 4-cyanophenyl ester
CID 532783

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate (CID 91483040) is (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate is C=Cc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)s1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate?
The InChIKey is HSGJPMZHARKYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO2S/c1-2-9-3-4-13(20-9)14(18)19-8-5-11(15)10(7-17)12(16)6-8/h2-6H,1H2.
What are the key properties of (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate?
(4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate has a molecular weight of 291.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 5-ethenylthiophene-2-carboxylate is sourced from PubChem (CID 91483040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).