3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid

C11H10N2O5S — CID 139531882

IUPAC3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid
SMILESCOc1nc2cc(C(=O)CC(=O)O)sc2nc1OC
InChIInChI=1S/C11H10N2O5S/c1-17-9-10(18-2)13-11-5(12-9)3-7(19-11)6(14)4-8(15)16/h3H,4H2,1-2H3,(H,15,16)
InChIKeyHLXIFPCSHVYGRC-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.37
Rot. Bonds5

About 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid

3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid (PubChem CID 139531882) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid
PubChem CID139531882
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid
SMILESCOc1nc2cc(C(=O)CC(=O)O)sc2nc1OC
InChIInChI=1S/C11H10N2O5S/c1-17-9-10(18-2)13-11-5(12-9)3-7(19-11)6(14)4-8(15)16/h3H,4H2,1-2H3,(H,15,16)
InChIKeyHLXIFPCSHVYGRC-UHFFFAOYSA-N
XLogP1.37
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid (CID 139531882) is 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid is COc1nc2cc(C(=O)CC(=O)O)sc2nc1OC.
What is the InChIKey of 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid?
The InChIKey is HLXIFPCSHVYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S/c1-17-9-10(18-2)13-11-5(12-9)3-7(19-11)6(14)4-8(15)16/h3H,4H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid?
3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid has a molecular weight of 282.28 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-3-oxopropanoic acid is sourced from PubChem (CID 139531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).