methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate

C13H13NO5S — CID 139559581

IUPACmethyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc2cc(OC)c(OC)nc2s1
InChIInChI=1S/C13H13NO5S/c1-17-9-4-7-5-10(8(15)6-11(16)18-2)20-13(7)14-12(9)19-3/h4-5H,6H2,1-3H3
InChIKeyOSJCVURAGFNHRR-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.06
Rot. Bonds5

About methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate

methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate (PubChem CID 139559581) has the molecular formula C13H13NO5S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate
PubChem CID139559581
Molecular FormulaC13H13NO5S
Molecular Weight295.32 g/mol
Exact Mass295.05
IUPAC Namemethyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cc2cc(OC)c(OC)nc2s1
InChIInChI=1S/C13H13NO5S/c1-17-9-4-7-5-10(8(15)6-11(16)18-2)20-13(7)14-12(9)19-3/h4-5H,6H2,1-3H3
InChIKeyOSJCVURAGFNHRR-UHFFFAOYSA-N
XLogP2.06
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
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 methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate (CID 139559581) is methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cc2cc(OC)c(OC)nc2s1.
What is the InChIKey of methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate?
The InChIKey is OSJCVURAGFNHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5S/c1-17-9-4-7-5-10(8(15)6-11(16)18-2)20-13(7)14-12(9)19-3/h4-5H,6H2,1-3H3.
What are the key properties of methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate?
methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate has a molecular weight of 295.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5,6-dimethoxythieno[2,3-b]pyridin-2-yl)-3-oxopropanoate is sourced from PubChem (CID 139559581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).