3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

C23H16FN3O2S2 — CID 16624087

IUPAC3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2ncn1Cc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C23H16FN3O2S2/c24-16-6-8-18(9-7-16)29-12-21-26-17(13-30-21)11-27-14-25-22-19(23(27)28)10-20(31-22)15-4-2-1-3-5-15/h1-10,13-14H,11-12H2
InChIKeyFKUIPJTXABMFAE-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.35
Rot. Bonds6

About 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one

3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 16624087) has the molecular formula C23H16FN3O2S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID16624087
Molecular FormulaC23H16FN3O2S2
Molecular Weight449.53 g/mol
Exact Mass449.07
IUPAC Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2ncn1Cc1csc(COc2ccc(F)cc2)n1
InChIInChI=1S/C23H16FN3O2S2/c24-16-6-8-18(9-7-16)29-12-21-26-17(13-30-21)11-27-14-25-22-19(23(27)28)10-20(31-22)15-4-2-1-3-5-15/h1-10,13-14H,11-12H2
InChIKeyFKUIPJTXABMFAE-UHFFFAOYSA-N
XLogP5.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.35
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]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 16624087) is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2ncn1Cc1csc(COc2ccc(F)cc2)n1.
What is the InChIKey of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FKUIPJTXABMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S2/c24-16-6-8-18(9-7-16)29-12-21-26-17(13-30-21)11-27-14-25-22-19(23(27)28)10-20(31-22)15-4-2-1-3-5-15/h1-10,13-14H,11-12H2.
What are the key properties of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one?
3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 449.53 g/mol, XLogP of 5.35, 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]-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16624087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).