3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole

C18H12N6OS2 — CID 46644813

IUPAC3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1ccc(-n2ncc3c(SCc4noc(-c5cccs5)n4)ncnc32)cc1
InChIInChI=1S/C18H12N6OS2/c1-2-5-12(6-3-1)24-16-13(9-21-24)18(20-11-19-16)27-10-15-22-17(25-23-15)14-7-4-8-26-14/h1-9,11H,10H2
InChIKeyRGTPCDUYUOXHJS-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.22
Rot. Bonds5

About 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole

3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 46644813) has the molecular formula C18H12N6OS2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID46644813
Molecular FormulaC18H12N6OS2
Molecular Weight392.47 g/mol
Exact Mass392.05
IUPAC Name3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESc1ccc(-n2ncc3c(SCc4noc(-c5cccs5)n4)ncnc32)cc1
InChIInChI=1S/C18H12N6OS2/c1-2-5-12(6-3-1)24-16-13(9-21-24)18(20-11-19-16)27-10-15-22-17(25-23-15)14-7-4-8-26-14/h1-9,11H,10H2
InChIKeyRGTPCDUYUOXHJS-UHFFFAOYSA-N
XLogP4.22
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole (CID 46644813) is 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole is c1ccc(-n2ncc3c(SCc4noc(-c5cccs5)n4)ncnc32)cc1.
What is the InChIKey of 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is RGTPCDUYUOXHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6OS2/c1-2-5-12(6-3-1)24-16-13(9-21-24)18(20-11-19-16)27-10-15-22-17(25-23-15)14-7-4-8-26-14/h1-9,11H,10H2.
What are the key properties of 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 392.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 46644813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).