3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

C20H16N2O2S — CID 2077545

IUPAC3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C20H16N2O2S/c1-24-16-9-7-15(8-10-16)17-12-25-19-18(17)20(23)22(13-21-19)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3
InChIKeyRWRNQUOJQZDDQB-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.18
Rot. Bonds4

About 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one

3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 2077545) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID2077545
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C20H16N2O2S/c1-24-16-9-7-15(8-10-16)17-12-25-19-18(17)20(23)22(13-21-19)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3
InChIKeyRWRNQUOJQZDDQB-UHFFFAOYSA-N
XLogP4.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 2077545) is 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3ncn(Cc4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RWRNQUOJQZDDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-24-16-9-7-15(8-10-16)17-12-25-19-18(17)20(23)22(13-21-19)11-14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3.
What are the key properties of 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2077545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).