[3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

C15H10N2O3S — CID 1121061

IUPAC[3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESN#C/C(=C\c1cccc(OC(=O)c2cccs2)c1)C(N)=O
InChIInChI=1S/C15H10N2O3S/c16-9-11(14(17)18)7-10-3-1-4-12(8-10)20-15(19)13-5-2-6-21-13/h1-8H,(H2,17,18)/b11-7+
InChIKeyJZCIGECOTSQGQE-YRNVUSSQSA-N
MW298.32 g/mol
LogP2.36
Rot. Bonds4

About [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

[3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (PubChem CID 1121061) has the molecular formula C15H10N2O3S and a molecular weight of 298.32 g/mol. Its IUPAC name is [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
PubChem CID1121061
Molecular FormulaC15H10N2O3S
Molecular Weight298.32 g/mol
Exact Mass298.04
IUPAC Name[3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESN#C/C(=C\c1cccc(OC(=O)c2cccs2)c1)C(N)=O
InChIInChI=1S/C15H10N2O3S/c16-9-11(14(17)18)7-10-3-1-4-12(8-10)20-15(19)13-5-2-6-21-13/h1-8H,(H2,17,18)/b11-7+
InChIKeyJZCIGECOTSQGQE-YRNVUSSQSA-N
XLogP2.36
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]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 [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (CID 1121061) is [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is N#C/C(=C\c1cccc(OC(=O)c2cccs2)c1)C(N)=O.
What is the InChIKey of [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The InChIKey is JZCIGECOTSQGQE-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H10N2O3S/c16-9-11(14(17)18)7-10-3-1-4-12(8-10)20-15(19)13-5-2-6-21-13/h1-8H,(H2,17,18)/b11-7+.
What are the key properties of [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
[3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate has a molecular weight of 298.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 1121061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).