3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C17H14N4O2S2 — CID 27375021

IUPAC3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2C)n1
InChIInChI=1S/C17H14N4O2S2/c1-10-5-3-4-6-11(10)15-19-13(23-20-15)9-25-17-18-12-7-8-24-14(12)16(22)21(17)2/h3-8H,9H2,1-2H3
InChIKeySCZUWPXNDZRDFQ-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.65
Rot. Bonds4

About 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27375021) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27375021
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2C)n1
InChIInChI=1S/C17H14N4O2S2/c1-10-5-3-4-6-11(10)15-19-13(23-20-15)9-25-17-18-12-7-8-24-14(12)16(22)21(17)2/h3-8H,9H2,1-2H3
InChIKeySCZUWPXNDZRDFQ-UHFFFAOYSA-N
XLogP3.65
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27375021) is 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2C)n1.
What is the InChIKey of 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SCZUWPXNDZRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-10-5-3-4-6-11(10)15-19-13(23-20-15)9-25-17-18-12-7-8-24-14(12)16(22)21(17)2/h3-8H,9H2,1-2H3.
What are the key properties of 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 370.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27375021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).