3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole

C17H12FN3OS2 — CID 28595111

IUPAC3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)no1
InChIInChI=1S/C17H12FN3OS2/c1-10-6-13(21-22-10)7-23-16-15-14(8-24-17(15)20-9-19-16)11-2-4-12(18)5-3-11/h2-6,8-9H,7H2,1H3
InChIKeyXNCQSXCHGYSJCC-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.09
Rot. Bonds4

About 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole

3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole (PubChem CID 28595111) has the molecular formula C17H12FN3OS2 and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
PubChem CID28595111
Molecular FormulaC17H12FN3OS2
Molecular Weight357.44 g/mol
Exact Mass357.04
IUPAC Name3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)no1
InChIInChI=1S/C17H12FN3OS2/c1-10-6-13(21-22-10)7-23-16-15-14(8-24-17(15)20-9-19-16)11-2-4-12(18)5-3-11/h2-6,8-9H,7H2,1H3
InChIKeyXNCQSXCHGYSJCC-UHFFFAOYSA-N
XLogP5.09
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole (CID 28595111) is 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole is Cc1cc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)no1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
The InChIKey is XNCQSXCHGYSJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS2/c1-10-6-13(21-22-10)7-23-16-15-14(8-24-17(15)20-9-19-16)11-2-4-12(18)5-3-11/h2-6,8-9H,7H2,1H3.
What are the key properties of 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole?
3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole has a molecular weight of 357.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 28595111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).