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

C22H15FN4O2S2 — CID 27373203

IUPAC2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C22H15FN4O2S2/c1-13-2-8-16(9-3-13)27-21(28)19-17(10-11-30-19)24-22(27)31-12-18-25-20(26-29-18)14-4-6-15(23)7-5-14/h2-11H,12H2,1H3
InChIKeyCFZJWVCIBHXKIK-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.24
Rot. Bonds5

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 27373203) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID27373203
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC Name2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C22H15FN4O2S2/c1-13-2-8-16(9-3-13)27-21(28)19-17(10-11-30-19)24-22(27)31-12-18-25-20(26-29-18)14-4-6-15(23)7-5-14/h2-11H,12H2,1H3
InChIKeyCFZJWVCIBHXKIK-UHFFFAOYSA-N
XLogP5.24
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)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 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one (CID 27373203) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one is Cc1ccc(-n2c(SCc3nc(-c4ccc(F)cc4)no3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CFZJWVCIBHXKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c1-13-2-8-16(9-3-13)27-21(28)19-17(10-11-30-19)24-22(27)31-12-18-25-20(26-29-18)14-4-6-15(23)7-5-14/h2-11H,12H2,1H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one?
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27373203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).