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

C23H15F2N3O2S2 — CID 16624075

IUPAC3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C23H15F2N3O2S2/c24-15-3-1-14(2-4-15)19-12-32-22-21(19)23(29)28(13-26-22)9-17-11-31-20(27-17)10-30-18-7-5-16(25)6-8-18/h1-8,11-13H,9-10H2
InChIKeyGKPOOCYJVGJWOK-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.49
Rot. Bonds6

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

3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 16624075) has the molecular formula C23H15F2N3O2S2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID16624075
Molecular FormulaC23H15F2N3O2S2
Molecular Weight467.52 g/mol
Exact Mass467.06
IUPAC Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C23H15F2N3O2S2/c24-15-3-1-14(2-4-15)19-12-32-22-21(19)23(29)28(13-26-22)9-17-11-31-20(27-17)10-30-18-7-5-16(25)6-8-18/h1-8,11-13H,9-10H2
InChIKeyGKPOOCYJVGJWOK-UHFFFAOYSA-N
XLogP5.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one (CID 16624075) is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccc(F)cc3)csc2ncn1Cc1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GKPOOCYJVGJWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O2S2/c24-15-3-1-14(2-4-15)19-12-32-22-21(19)23(29)28(13-26-22)9-17-11-31-20(27-17)10-30-18-7-5-16(25)6-8-18/h1-8,11-13H,9-10H2.
What are the key properties of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one?
3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 467.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16624075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).