2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

C12H9ClN4OS — CID 135657664

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2nc[nH]c12
InChIInChI=1S/C12H9ClN4OS/c13-8-4-2-1-3-7(8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18)
InChIKeySCMKSDLKGKSGDM-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.59
Rot. Bonds3

About 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one

2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (PubChem CID 135657664) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
PubChem CID135657664
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)nc2nc[nH]c12
InChIInChI=1S/C12H9ClN4OS/c13-8-4-2-1-3-7(8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18)
InChIKeySCMKSDLKGKSGDM-UHFFFAOYSA-N
XLogP2.59
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-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-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one (CID 135657664) is 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is O=c1[nH]c(SCc2ccccc2Cl)nc2nc[nH]c12.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
The InChIKey is SCMKSDLKGKSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c13-8-4-2-1-3-7(8)5-19-12-16-10-9(11(18)17-12)14-6-15-10/h1-4,6H,5H2,(H2,14,15,16,17,18).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one?
2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one has a molecular weight of 292.75 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135657664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).