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

C22H13F2N3O2S — CID 16590943

IUPAC5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H13F2N3O2S/c23-15-5-1-13(2-6-15)17-11-30-21-20(17)22(28)27(12-26-21)10-19-25-9-18(29-19)14-3-7-16(24)8-4-14/h1-9,11-12H,10H2
InChIKeyWRWCEGJZQLPPSI-UHFFFAOYSA-N
MW421.43 g/mol
LogP5.11
Rot. Bonds4

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

5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 16590943) has the molecular formula C22H13F2N3O2S and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID16590943
Molecular FormulaC22H13F2N3O2S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H13F2N3O2S/c23-15-5-1-13(2-6-15)17-11-30-21-20(17)22(28)27(12-26-21)10-19-25-9-18(29-19)14-3-7-16(24)8-4-14/h1-9,11-12H,10H2
InChIKeyWRWCEGJZQLPPSI-UHFFFAOYSA-N
XLogP5.11
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one (CID 16590943) is 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WRWCEGJZQLPPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2N3O2S/c23-15-5-1-13(2-6-15)17-11-30-21-20(17)22(28)27(12-26-21)10-19-25-9-18(29-19)14-3-7-16(24)8-4-14/h1-9,11-12H,10H2.
What are the key properties of 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).