2-chloro-5-phenoxathiin-4-ylpyrimidine

C16H9ClN2OS — CID 88923607

IUPAC2-chloro-5-phenoxathiin-4-ylpyrimidine
SMILESClc1ncc(-c2cccc3c2Oc2ccccc2S3)cn1
InChIInChI=1S/C16H9ClN2OS/c17-16-18-8-10(9-19-16)11-4-3-7-14-15(11)20-12-5-1-2-6-13(12)21-14/h1-9H
InChIKeyNJRVOKTXMKAMIZ-UHFFFAOYSA-N
MW312.78 g/mol
LogP5.05
Rot. Bonds1

About 2-chloro-5-phenoxathiin-4-ylpyrimidine

2-chloro-5-phenoxathiin-4-ylpyrimidine (PubChem CID 88923607) has the molecular formula C16H9ClN2OS and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-chloro-5-phenoxathiin-4-ylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-phenoxathiin-4-ylpyrimidine
PubChem CID88923607
Molecular FormulaC16H9ClN2OS
Molecular Weight312.78 g/mol
Exact Mass312.01
IUPAC Name2-chloro-5-phenoxathiin-4-ylpyrimidine
SMILESClc1ncc(-c2cccc3c2Oc2ccccc2S3)cn1
InChIInChI=1S/C16H9ClN2OS/c17-16-18-8-10(9-19-16)11-4-3-7-14-15(11)20-12-5-1-2-6-13(12)21-14/h1-9H
InChIKeyNJRVOKTXMKAMIZ-UHFFFAOYSA-N
XLogP5.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.78
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-phenoxathiin-4-ylpyrimidine 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 2-chloro-5-phenoxathiin-4-ylpyrimidine?
The IUPAC name of 2-chloro-5-phenoxathiin-4-ylpyrimidine (CID 88923607) is 2-chloro-5-phenoxathiin-4-ylpyrimidine.
What is the SMILES notation for 2-chloro-5-phenoxathiin-4-ylpyrimidine?
The canonical SMILES for 2-chloro-5-phenoxathiin-4-ylpyrimidine is Clc1ncc(-c2cccc3c2Oc2ccccc2S3)cn1.
What is the InChIKey of 2-chloro-5-phenoxathiin-4-ylpyrimidine?
The InChIKey is NJRVOKTXMKAMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2OS/c17-16-18-8-10(9-19-16)11-4-3-7-14-15(11)20-12-5-1-2-6-13(12)21-14/h1-9H.
What are the key properties of 2-chloro-5-phenoxathiin-4-ylpyrimidine?
2-chloro-5-phenoxathiin-4-ylpyrimidine has a molecular weight of 312.78 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenoxathiin-4-ylpyrimidine is sourced from PubChem (CID 88923607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).