3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one

C23H16ClN3O3S — CID 55602752

IUPAC3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(Cc4coc(-c5cccc(Cl)c5)n4)c(=O)c3s2)cc1
InChIInChI=1S/C23H16ClN3O3S/c1-29-18-7-5-14(6-8-18)20-10-19-21(31-20)23(28)27(13-25-19)11-17-12-30-22(26-17)15-3-2-4-16(24)9-15/h2-10,12-13H,11H2,1H3
InChIKeyUODKEWKCIPKPGJ-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.49
Rot. Bonds5

About 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one

3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 55602752) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID55602752
Molecular FormulaC23H16ClN3O3S
Molecular Weight449.92 g/mol
Exact Mass449.06
IUPAC Name3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(Cc4coc(-c5cccc(Cl)c5)n4)c(=O)c3s2)cc1
InChIInChI=1S/C23H16ClN3O3S/c1-29-18-7-5-14(6-8-18)20-10-19-21(31-20)23(28)27(13-25-19)11-17-12-30-22(26-17)15-3-2-4-16(24)9-15/h2-10,12-13H,11H2,1H3
InChIKeyUODKEWKCIPKPGJ-UHFFFAOYSA-N
XLogP5.49
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
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-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one (CID 55602752) is 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(Cc4coc(-c5cccc(Cl)c5)n4)c(=O)c3s2)cc1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UODKEWKCIPKPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c1-29-18-7-5-14(6-8-18)20-10-19-21(31-20)23(28)27(13-25-19)11-17-12-30-22(26-17)15-3-2-4-16(24)9-15/h2-10,12-13H,11H2,1H3.
What are the key properties of 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one?
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 449.92 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55602752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).