[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate

C19H12N2O2S — CID 2826010

IUPAC[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate
SMILESN#CC(=Cc1ccc(OC(=O)c2cccs2)cc1)c1ccccn1
InChIInChI=1S/C19H12N2O2S/c20-13-15(17-4-1-2-10-21-17)12-14-6-8-16(9-7-14)23-19(22)18-5-3-11-24-18/h1-12H
InChIKeyRGUSELSZHHYJGB-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.43
Rot. Bonds4

About [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate

[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate (PubChem CID 2826010) has the molecular formula C19H12N2O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate
PubChem CID2826010
Molecular FormulaC19H12N2O2S
Molecular Weight332.38 g/mol
Exact Mass332.06
IUPAC Name[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate
SMILESN#CC(=Cc1ccc(OC(=O)c2cccs2)cc1)c1ccccn1
InChIInChI=1S/C19H12N2O2S/c20-13-15(17-4-1-2-10-21-17)12-14-6-8-16(9-7-14)23-19(22)18-5-3-11-24-18/h1-12H
InChIKeyRGUSELSZHHYJGB-UHFFFAOYSA-N
XLogP4.43
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 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 [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate (CID 2826010) is [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate is N#CC(=Cc1ccc(OC(=O)c2cccs2)cc1)c1ccccn1.
What is the InChIKey of [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate?
The InChIKey is RGUSELSZHHYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2S/c20-13-15(17-4-1-2-10-21-17)12-14-6-8-16(9-7-14)23-19(22)18-5-3-11-24-18/h1-12H.
What are the key properties of [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate?
[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 2826010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).