9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one

C18H17N5O2S — CID 135645458

IUPAC9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one
SMILESCCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(=O)[nH]cnc21
InChIInChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24)
InChIKeyKCTXTEQUCQHTHR-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.40
Rot. Bonds5

About 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one

9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one (PubChem CID 135645458) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one
PubChem CID135645458
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one
SMILESCCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(=O)[nH]cnc21
InChIInChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24)
InChIKeyKCTXTEQUCQHTHR-UHFFFAOYSA-N
XLogP3.40
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one with MolForge

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Related Compounds

9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one
CID 135969764
3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
CID 135647913
8-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-9-[[(2S)-oxolan-2-yl]methyl]-1H-purin-6-one
CID 136766260
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588491
2-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-ethylquinazolin-4-one
CID 30844966
3-[(4-methoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 98485309
2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 16589235
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16611480
5-methyl-4-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 16612283
3-[(3,4-dimethoxyphenyl)methyl]-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 55504943

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one?
The IUPAC name of 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one (CID 135645458) is 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one.
What is the SMILES notation for 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one?
The canonical SMILES for 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one is CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(=O)[nH]cnc21.
What is the InChIKey of 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one?
The InChIKey is KCTXTEQUCQHTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24).
What are the key properties of 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one?
9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one has a molecular weight of 367.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one is sourced from PubChem (CID 135645458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).