2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C15H13N5O2S — CID 137303323

IUPAC2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1ccc2nonc2c1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H13N5O2S/c1-20(7-9-2-3-10-12(6-9)19-22-18-10)8-13-16-11-4-5-23-14(11)15(21)17-13/h2-6H,7-8H2,1H3,(H,16,17,21)
InChIKeyJQDAGBGXGOXOAL-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.15
Rot. Bonds4

About 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137303323) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137303323
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1ccc2nonc2c1)Cc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C15H13N5O2S/c1-20(7-9-2-3-10-12(6-9)19-22-18-10)8-13-16-11-4-5-23-14(11)15(21)17-13/h2-6H,7-8H2,1H3,(H,16,17,21)
InChIKeyJQDAGBGXGOXOAL-UHFFFAOYSA-N
XLogP2.15
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137303323) is 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CN(Cc1ccc2nonc2c1)Cc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is JQDAGBGXGOXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-20(7-9-2-3-10-12(6-9)19-22-18-10)8-13-16-11-4-5-23-14(11)15(21)17-13/h2-6H,7-8H2,1H3,(H,16,17,21).
What are the key properties of 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 327.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137303323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).