2-chloro-7-methyl-9-(thian-4-yl)purin-8-one

C11H13ClN4OS — CID 162680326

IUPAC2-chloro-7-methyl-9-(thian-4-yl)purin-8-one
SMILESCn1c(=O)n(C2CCSCC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H13ClN4OS/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-18-5-3-7/h6-7H,2-5H2,1H3
InChIKeyHDNJBZRBXJDBBT-UHFFFAOYSA-N
MW284.77 g/mol
LogP1.85
Rot. Bonds1

About 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one

2-chloro-7-methyl-9-(thian-4-yl)purin-8-one (PubChem CID 162680326) has the molecular formula C11H13ClN4OS and a molecular weight of 284.77 g/mol. Its IUPAC name is 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one.

Molecular Properties

Compound Name2-chloro-7-methyl-9-(thian-4-yl)purin-8-one
PubChem CID162680326
Molecular FormulaC11H13ClN4OS
Molecular Weight284.77 g/mol
Exact Mass284.05
IUPAC Name2-chloro-7-methyl-9-(thian-4-yl)purin-8-one
SMILESCn1c(=O)n(C2CCSCC2)c2nc(Cl)ncc21
InChIInChI=1S/C11H13ClN4OS/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-18-5-3-7/h6-7H,2-5H2,1H3
InChIKeyHDNJBZRBXJDBBT-UHFFFAOYSA-N
XLogP1.85
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one 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-7-methyl-9-(thian-4-yl)purin-8-one?
The IUPAC name of 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one (CID 162680326) is 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one.
What is the SMILES notation for 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one?
The canonical SMILES for 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one is Cn1c(=O)n(C2CCSCC2)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one?
The InChIKey is HDNJBZRBXJDBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS/c1-15-8-6-13-10(12)14-9(8)16(11(15)17)7-2-4-18-5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one?
2-chloro-7-methyl-9-(thian-4-yl)purin-8-one has a molecular weight of 284.77 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methyl-9-(thian-4-yl)purin-8-one is sourced from PubChem (CID 162680326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).