3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde

C25H21N3O2S — CID 58879879

IUPAC3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(/C=C/c4cccc(C=O)c4)s3)n2)c1
InChIInChI=1S/C25H21N3O2S/c1-17(30)20-6-3-7-21(15-20)27-25-26-13-12-23(28-25)24-11-10-22(31-24)9-8-18-4-2-5-19(14-18)16-29/h2-17,30H,1H3,(H,26,27,28)/b9-8+
InChIKeyVEXWCJXJSCVFGM-CMDGGOBGSA-N
MW427.53 g/mol
LogP5.98
Rot. Bonds7

About 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde

3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde (PubChem CID 58879879) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde
PubChem CID58879879
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(/C=C/c4cccc(C=O)c4)s3)n2)c1
InChIInChI=1S/C25H21N3O2S/c1-17(30)20-6-3-7-21(15-20)27-25-26-13-12-23(28-25)24-11-10-22(31-24)9-8-18-4-2-5-19(14-18)16-29/h2-17,30H,1H3,(H,26,27,28)/b9-8+
InChIKeyVEXWCJXJSCVFGM-CMDGGOBGSA-N
XLogP5.98
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde 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)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde?
The IUPAC name of 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde (CID 58879879) is 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde.
What is the SMILES notation for 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde?
The canonical SMILES for 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde is CC(O)c1cccc(Nc2nccc(-c3ccc(/C=C/c4cccc(C=O)c4)s3)n2)c1.
What is the InChIKey of 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde?
The InChIKey is VEXWCJXJSCVFGM-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-17(30)20-6-3-7-21(15-20)27-25-26-13-12-23(28-25)24-11-10-22(31-24)9-8-18-4-2-5-19(14-18)16-29/h2-17,30H,1H3,(H,26,27,28)/b9-8+.
What are the key properties of 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde?
3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde has a molecular weight of 427.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]ethenyl]benzaldehyde is sourced from PubChem (CID 58879879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).