2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C12H13N3O2S — CID 97026027

IUPAC2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC1=NO[C@@H](c2nc3scc(C)c3c(=O)[nH]2)C1
InChIInChI=1S/C12H13N3O2S/c1-3-7-4-8(17-15-7)10-13-11(16)9-6(2)5-18-12(9)14-10/h5,8H,3-4H2,1-2H3,(H,13,14,16)/t8-/m1/s1
InChIKeyDJRMJXACKXRPLN-MRVPVSSYSA-N
MW263.32 g/mol
LogP2.52
Rot. Bonds2

About 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 97026027) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID97026027
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCC1=NO[C@@H](c2nc3scc(C)c3c(=O)[nH]2)C1
InChIInChI=1S/C12H13N3O2S/c1-3-7-4-8(17-15-7)10-13-11(16)9-6(2)5-18-12(9)14-10/h5,8H,3-4H2,1-2H3,(H,13,14,16)/t8-/m1/s1
InChIKeyDJRMJXACKXRPLN-MRVPVSSYSA-N
XLogP2.52
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 97026027) is 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is CCC1=NO[C@@H](c2nc3scc(C)c3c(=O)[nH]2)C1.
What is the InChIKey of 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DJRMJXACKXRPLN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-3-7-4-8(17-15-7)10-13-11(16)9-6(2)5-18-12(9)14-10/h5,8H,3-4H2,1-2H3,(H,13,14,16)/t8-/m1/s1.
What are the key properties of 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 263.32 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-3-ethyl-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 97026027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).