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

C17H13N3O2S2 — CID 51124152

IUPAC3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C17H13N3O2S2/c21-17-16-14(6-7-23-16)18-11-20(17)8-12-10-24-15(19-12)9-22-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2
InChIKeyNYCJVCOTDNEGAA-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.54
Rot. Bonds5

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

3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 51124152) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID51124152
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2ncn1Cc1csc(COc2ccccc2)n1
InChIInChI=1S/C17H13N3O2S2/c21-17-16-14(6-7-23-16)18-11-20(17)8-12-10-24-15(19-12)9-22-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2
InChIKeyNYCJVCOTDNEGAA-UHFFFAOYSA-N
XLogP3.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one (CID 51124152) is 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2ncn1Cc1csc(COc2ccccc2)n1.
What is the InChIKey of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NYCJVCOTDNEGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c21-17-16-14(6-7-23-16)18-11-20(17)8-12-10-24-15(19-12)9-22-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2.
What are the key properties of 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one?
3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 355.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 51124152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).