2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one

C14H12N4O2S — CID 135525865

IUPAC2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
SMILESCc1ccc(C(=O)CSc2nc3nc[nH]c3c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N4O2S/c1-8-2-4-9(5-3-8)10(19)6-21-14-17-12-11(13(20)18-14)15-7-16-12/h2-5,7H,6H2,1H3,(H2,15,16,17,18,20)
InChIKeyUOYILTHBGYJESH-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.93
Rot. Bonds4

About 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one

2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one (PubChem CID 135525865) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
PubChem CID135525865
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
SMILESCc1ccc(C(=O)CSc2nc3nc[nH]c3c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N4O2S/c1-8-2-4-9(5-3-8)10(19)6-21-14-17-12-11(13(20)18-14)15-7-16-12/h2-5,7H,6H2,1H3,(H2,15,16,17,18,20)
InChIKeyUOYILTHBGYJESH-UHFFFAOYSA-N
XLogP1.93
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-methyl-1-benzofuran-3-yl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135999001
3-[[2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetyl]amino]propanoic acid
CID 135891851
1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione
CID 155927311
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
N-(3-methoxypropyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135891904
2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
2-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
CID 135509365
2-(pyridin-4-ylmethylsulfanyl)-1,7-dihydropurin-6-one
CID 135999044
2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,7-dihydropurin-6-one
CID 135566684
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
CID 135585432
N-(4-bromo-2-fluorophenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]acetamide
CID 135999042
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135488914

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The IUPAC name of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one (CID 135525865) is 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one is Cc1ccc(C(=O)CSc2nc3nc[nH]c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
The InChIKey is UOYILTHBGYJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-2-4-9(5-3-8)10(19)6-21-14-17-12-11(13(20)18-14)15-7-16-12/h2-5,7H,6H2,1H3,(H2,15,16,17,18,20).
What are the key properties of 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one?
2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one has a molecular weight of 300.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,7-dihydropurin-6-one is sourced from PubChem (CID 135525865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).