5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine

C9H7ClN2OS — CID 15745803

IUPAC5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine
SMILESC=CCOc1ncnc2scc(Cl)c12
InChIInChI=1S/C9H7ClN2OS/c1-2-3-13-8-7-6(10)4-14-9(7)12-5-11-8/h2,4-5H,1,3H2
InChIKeyIEKHPQNWIFQUST-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.91
Rot. Bonds3

About 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine

5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine (PubChem CID 15745803) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine
PubChem CID15745803
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine
SMILESC=CCOc1ncnc2scc(Cl)c12
InChIInChI=1S/C9H7ClN2OS/c1-2-3-13-8-7-6(10)4-14-9(7)12-5-11-8/h2,4-5H,1,3H2
InChIKeyIEKHPQNWIFQUST-UHFFFAOYSA-N
XLogP2.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine 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 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine?
The IUPAC name of 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine (CID 15745803) is 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine?
The canonical SMILES for 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine is C=CCOc1ncnc2scc(Cl)c12.
What is the InChIKey of 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine?
The InChIKey is IEKHPQNWIFQUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-2-3-13-8-7-6(10)4-14-9(7)12-5-11-8/h2,4-5H,1,3H2.
What are the key properties of 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine?
5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine has a molecular weight of 226.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-prop-2-enoxythieno[2,3-d]pyrimidine is sourced from PubChem (CID 15745803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).