3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one

C13H14N4O3S — CID 97072951

IUPAC3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCO[C@@H](C)c1noc(Cn2cnc3sc(C)cc3c2=O)n1
InChIInChI=1S/C13H14N4O3S/c1-7-4-9-12(21-7)14-6-17(13(9)18)5-10-15-11(16-20-10)8(2)19-3/h4,6,8H,5H2,1-3H3/t8-/m0/s1
InChIKeyDSVPYMAIXFOBPV-QMMMGPOBSA-N
MW306.35 g/mol
LogP1.91
Rot. Bonds4

About 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one

3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 97072951) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID97072951
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCO[C@@H](C)c1noc(Cn2cnc3sc(C)cc3c2=O)n1
InChIInChI=1S/C13H14N4O3S/c1-7-4-9-12(21-7)14-6-17(13(9)18)5-10-15-11(16-20-10)8(2)19-3/h4,6,8H,5H2,1-3H3/t8-/m0/s1
InChIKeyDSVPYMAIXFOBPV-QMMMGPOBSA-N
XLogP1.91
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 75434110
3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 71991561
3-ethyl-6-methylthieno[2,3-d]pyrimidin-4-one
CID 118280400
3-(2-methoxyethyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 39760848
3-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methyl]-6-methylthieno[2,3-d]pyrimidin-4-one
CID 166301450
5,6-dimethyl-3-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 126815673
6-ethyl-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203193
propan-2-yl 4-[(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 735009
6-methyl-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-one
CID 84592320
7-bromo-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-one
CID 78961293
6-methyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 144895692
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23963812

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one (CID 97072951) is 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one is CO[C@@H](C)c1noc(Cn2cnc3sc(C)cc3c2=O)n1.
What is the InChIKey of 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DSVPYMAIXFOBPV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-7-4-9-12(21-7)14-6-17(13(9)18)5-10-15-11(16-20-10)8(2)19-3/h4,6,8H,5H2,1-3H3/t8-/m0/s1.
What are the key properties of 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1S)-1-methoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 97072951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).