methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate

C14H12N4O2S — CID 122136456

IUPACmethyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H12N4O2S/c1-20-14(19)10-4-2-3-9(5-10)6-21-13-11-12(16-7-15-11)17-8-18-13/h2-5,7-8H,6H2,1H3,(H,15,16,17,18)
InChIKeyQPAULKNUTCHOND-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.43
Rot. Bonds4

About methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate

methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate (PubChem CID 122136456) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate
PubChem CID122136456
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C14H12N4O2S/c1-20-14(19)10-4-2-3-9(5-10)6-21-13-11-12(16-7-15-11)17-8-18-13/h2-5,7-8H,6H2,1H3,(H,15,16,17,18)
InChIKeyQPAULKNUTCHOND-UHFFFAOYSA-N
XLogP2.43
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate 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 methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate (CID 122136456) is methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate is COC(=O)c1cccc(CSc2ncnc3nc[nH]c23)c1.
What is the InChIKey of methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate?
The InChIKey is QPAULKNUTCHOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-14(19)10-4-2-3-9(5-10)6-21-13-11-12(16-7-15-11)17-8-18-13/h2-5,7-8H,6H2,1H3,(H,15,16,17,18).
What are the key properties of methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate?
methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate has a molecular weight of 300.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7H-purin-6-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 122136456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).