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

C23H17FN4O2S2 — CID 16565095

IUPAC2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C(C)Sc3ncnc4scc(-c5ccc(F)cc5)c34)o2)cc1
InChIInChI=1S/C23H17FN4O2S2/c1-13(20-27-28-21(30-20)15-5-9-17(29-2)10-6-15)32-23-19-18(11-31-22(19)25-12-26-23)14-3-7-16(24)8-4-14/h3-13H,1-2H3
InChIKeyKSVJKDSGIFTICY-UHFFFAOYSA-N
MW464.55 g/mol
LogP6.41
Rot. Bonds6

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

2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 16565095) has the molecular formula C23H17FN4O2S2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID16565095
Molecular FormulaC23H17FN4O2S2
Molecular Weight464.55 g/mol
Exact Mass464.08
IUPAC Name2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(C(C)Sc3ncnc4scc(-c5ccc(F)cc5)c34)o2)cc1
InChIInChI=1S/C23H17FN4O2S2/c1-13(20-27-28-21(30-20)15-5-9-17(29-2)10-6-15)32-23-19-18(11-31-22(19)25-12-26-23)14-3-7-16(24)8-4-14/h3-13H,1-2H3
InChIKeyKSVJKDSGIFTICY-UHFFFAOYSA-N
XLogP6.41
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 16565095) is 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(C(C)Sc3ncnc4scc(-c5ccc(F)cc5)c34)o2)cc1.
What is the InChIKey of 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is KSVJKDSGIFTICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2S2/c1-13(20-27-28-21(30-20)15-5-9-17(29-2)10-6-15)32-23-19-18(11-31-22(19)25-12-26-23)14-3-7-16(24)8-4-14/h3-13H,1-2H3.
What are the key properties of 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 464.55 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 16565095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).