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

C21H22N4O2S2 — CID 27375025

IUPAC3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2CCC(C)C)n1
InChIInChI=1S/C21H22N4O2S2/c1-13(2)8-10-25-20(26)18-16(9-11-28-18)22-21(25)29-12-17-23-19(24-27-17)15-7-5-4-6-14(15)3/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyYMMBMDOTRQAPFS-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.15
Rot. Bonds7

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

3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 27375025) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID27375025
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2CCC(C)C)n1
InChIInChI=1S/C21H22N4O2S2/c1-13(2)8-10-25-20(26)18-16(9-11-28-18)22-21(25)29-12-17-23-19(24-27-17)15-7-5-4-6-14(15)3/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyYMMBMDOTRQAPFS-UHFFFAOYSA-N
XLogP5.15
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-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 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 27375025) is 3-(3-methylbutyl)-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-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1-c1noc(CSc2nc3ccsc3c(=O)n2CCC(C)C)n1.
What is the InChIKey of 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YMMBMDOTRQAPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-13(2)8-10-25-20(26)18-16(9-11-28-18)22-21(25)29-12-17-23-19(24-27-17)15-7-5-4-6-14(15)3/h4-7,9,11,13H,8,10,12H2,1-3H3.
What are the key properties of 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 426.57 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27375025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).