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

C24H18FN3O2S2 — CID 16624073

IUPAC3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4csc(COc5ccc(F)cc5)n4)c(=O)c23)cc1
InChIInChI=1S/C24H18FN3O2S2/c1-15-2-4-16(5-3-15)20-13-32-23-22(20)24(29)28(14-26-23)10-18-12-31-21(27-18)11-30-19-8-6-17(25)7-9-19/h2-9,12-14H,10-11H2,1H3
InChIKeyZDXBWJXKHKBQGL-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.66
Rot. Bonds6

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

3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 16624073) has the molecular formula C24H18FN3O2S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID16624073
Molecular FormulaC24H18FN3O2S2
Molecular Weight463.56 g/mol
Exact Mass463.08
IUPAC Name3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(Cc4csc(COc5ccc(F)cc5)n4)c(=O)c23)cc1
InChIInChI=1S/C24H18FN3O2S2/c1-15-2-4-16(5-3-15)20-13-32-23-22(20)24(29)28(14-26-23)10-18-12-31-21(27-18)11-30-19-8-6-17(25)7-9-19/h2-9,12-14H,10-11H2,1H3
InChIKeyZDXBWJXKHKBQGL-UHFFFAOYSA-N
XLogP5.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.66
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-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 16624073) is 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)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-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(Cc4csc(COc5ccc(F)cc5)n4)c(=O)c23)cc1.
What is the InChIKey of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZDXBWJXKHKBQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2S2/c1-15-2-4-16(5-3-15)20-13-32-23-22(20)24(29)28(14-26-23)10-18-12-31-21(27-18)11-30-19-8-6-17(25)7-9-19/h2-9,12-14H,10-11H2,1H3.
What are the key properties of 3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 463.56 g/mol, XLogP of 5.66, 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-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16624073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).