2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

C12H8N4O2S — CID 70301164

IUPAC2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2scc(-c3cnccn3)c2c(=O)[nH]1
InChIInChI=1S/C12H8N4O2S/c1-6(17)10-15-11(18)9-7(5-19-12(9)16-10)8-4-13-2-3-14-8/h2-5,17H,1H2,(H,15,16,18)
InChIKeyRESDFXJXDUVXKH-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.97
Rot. Bonds2

About 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 70301164) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID70301164
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESC=C(O)c1nc2scc(-c3cnccn3)c2c(=O)[nH]1
InChIInChI=1S/C12H8N4O2S/c1-6(17)10-15-11(18)9-7(5-19-12(9)16-10)8-4-13-2-3-14-8/h2-5,17H,1H2,(H,15,16,18)
InChIKeyRESDFXJXDUVXKH-UHFFFAOYSA-N
XLogP1.97
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 70301164) is 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is C=C(O)c1nc2scc(-c3cnccn3)c2c(=O)[nH]1.
What is the InChIKey of 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RESDFXJXDUVXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S/c1-6(17)10-15-11(18)9-7(5-19-12(9)16-10)8-4-13-2-3-14-8/h2-5,17H,1H2,(H,15,16,18).
What are the key properties of 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 272.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethenyl)-5-pyrazin-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 70301164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).