4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline

C15H13ClN2S — CID 144758833

IUPAC4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline
SMILESC=C/C=C(\C=C)CSc1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C15H13ClN2S/c1-3-5-11(4-2)9-19-12-6-7-13-14(8-12)17-10-18-15(13)16/h3-8,10H,1-2,9H2/b11-5+
InChIKeyBXISXRGLNKYNMB-VZUCSPMQSA-N
MW288.80 g/mol
LogP4.67
Rot. Bonds5

About 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline

4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline (PubChem CID 144758833) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline.

Molecular Properties

Compound Name4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline
PubChem CID144758833
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline
SMILESC=C/C=C(\C=C)CSc1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C15H13ClN2S/c1-3-5-11(4-2)9-19-12-6-7-13-14(8-12)17-10-18-15(13)16/h3-8,10H,1-2,9H2/b11-5+
InChIKeyBXISXRGLNKYNMB-VZUCSPMQSA-N
XLogP4.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline 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-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline?
The IUPAC name of 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline (CID 144758833) is 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline.
What is the SMILES notation for 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline?
The canonical SMILES for 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline is C=C/C=C(\C=C)CSc1ccc2c(Cl)ncnc2c1.
What is the InChIKey of 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline?
The InChIKey is BXISXRGLNKYNMB-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-3-5-11(4-2)9-19-12-6-7-13-14(8-12)17-10-18-15(13)16/h3-8,10H,1-2,9H2/b11-5+.
What are the key properties of 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline?
4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline has a molecular weight of 288.80 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(2E)-2-ethenylpenta-2,4-dienyl]sulfanylquinazoline is sourced from PubChem (CID 144758833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).