5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole

C19H17FN4OS2 — CID 42948014

IUPAC5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C(C)Sc2ncnc3scc(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C19H17FN4OS2/c1-10(2)16-23-17(25-24-16)11(3)27-19-15-14(8-26-18(15)21-9-22-19)12-4-6-13(20)7-5-12/h4-11H,1-3H3
InChIKeyHPHJRVPZHLUUNI-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.86
Rot. Bonds5

About 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 42948014) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID42948014
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC Name5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(C(C)Sc2ncnc3scc(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C19H17FN4OS2/c1-10(2)16-23-17(25-24-16)11(3)27-19-15-14(8-26-18(15)21-9-22-19)12-4-6-13(20)7-5-12/h4-11H,1-3H3
InChIKeyHPHJRVPZHLUUNI-UHFFFAOYSA-N
XLogP5.86
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 42948014) is 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(C(C)Sc2ncnc3scc(-c4ccc(F)cc4)c23)n1.
What is the InChIKey of 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HPHJRVPZHLUUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c1-10(2)16-23-17(25-24-16)11(3)27-19-15-14(8-26-18(15)21-9-22-19)12-4-6-13(20)7-5-12/h4-11H,1-3H3.
What are the key properties of 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 400.50 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 42948014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).