2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole

C20H11ClN4O2S — CID 9112699

IUPAC2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2csc3ncnc(Oc4ccc(-c5nnco5)cc4)c23)cc1
InChIInChI=1S/C20H11ClN4O2S/c21-14-5-1-12(2-6-14)16-9-28-20-17(16)19(22-10-23-20)27-15-7-3-13(4-8-15)18-25-24-11-26-18/h1-11H
InChIKeyJXOVKRPMEJUHFQ-UHFFFAOYSA-N
MW406.85 g/mol
LogP5.85
Rot. Bonds4

About 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole

2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole (PubChem CID 9112699) has the molecular formula C20H11ClN4O2S and a molecular weight of 406.85 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole
PubChem CID9112699
Molecular FormulaC20H11ClN4O2S
Molecular Weight406.85 g/mol
Exact Mass406.03
IUPAC Name2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2csc3ncnc(Oc4ccc(-c5nnco5)cc4)c23)cc1
InChIInChI=1S/C20H11ClN4O2S/c21-14-5-1-12(2-6-14)16-9-28-20-17(16)19(22-10-23-20)27-15-7-3-13(4-8-15)18-25-24-11-26-18/h1-11H
InChIKeyJXOVKRPMEJUHFQ-UHFFFAOYSA-N
XLogP5.85
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.85
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole (CID 9112699) is 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole is Clc1ccc(-c2csc3ncnc(Oc4ccc(-c5nnco5)cc4)c23)cc1.
What is the InChIKey of 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole?
The InChIKey is JXOVKRPMEJUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN4O2S/c21-14-5-1-12(2-6-14)16-9-28-20-17(16)19(22-10-23-20)27-15-7-3-13(4-8-15)18-25-24-11-26-18/h1-11H.
What are the key properties of 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole?
2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole has a molecular weight of 406.85 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 9112699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).