5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C17H18N2O2S — CID 60528030

IUPAC5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1csc2nc(COc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C17H18N2O2S/c1-11(2)8-12-10-22-17-15(12)16(20)18-14(19-17)9-21-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,18,19,20)
InChIKeyGVEUPRBQXWZLKO-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.76
Rot. Bonds5

About 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60528030) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60528030
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)Cc1csc2nc(COc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C17H18N2O2S/c1-11(2)8-12-10-22-17-15(12)16(20)18-14(19-17)9-21-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,18,19,20)
InChIKeyGVEUPRBQXWZLKO-UHFFFAOYSA-N
XLogP3.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 60528030) is 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)Cc1csc2nc(COc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GVEUPRBQXWZLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11(2)8-12-10-22-17-15(12)16(20)18-14(19-17)9-21-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60528030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).