methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate

C13H16NO6PS — CID 69220215

IUPACmethyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate
SMILESCCOP(=O)(OCC)Oc1c(C(=O)OC)sc2ncccc12
InChIInChI=1S/C13H16NO6PS/c1-4-18-21(16,19-5-2)20-10-9-7-6-8-14-12(9)22-11(10)13(15)17-3/h6-8H,4-5H2,1-3H3
InChIKeyUBLPBAAHHRQYIQ-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.64
Rot. Bonds7

About methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate

methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate (PubChem CID 69220215) has the molecular formula C13H16NO6PS and a molecular weight of 345.31 g/mol. Its IUPAC name is methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate
PubChem CID69220215
Molecular FormulaC13H16NO6PS
Molecular Weight345.31 g/mol
Exact Mass345.04
IUPAC Namemethyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate
SMILESCCOP(=O)(OCC)Oc1c(C(=O)OC)sc2ncccc12
InChIInChI=1S/C13H16NO6PS/c1-4-18-21(16,19-5-2)20-10-9-7-6-8-14-12(9)22-11(10)13(15)17-3/h6-8H,4-5H2,1-3H3
InChIKeyUBLPBAAHHRQYIQ-UHFFFAOYSA-N
XLogP3.64
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate (CID 69220215) is methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate is CCOP(=O)(OCC)Oc1c(C(=O)OC)sc2ncccc12.
What is the InChIKey of methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is UBLPBAAHHRQYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO6PS/c1-4-18-21(16,19-5-2)20-10-9-7-6-8-14-12(9)22-11(10)13(15)17-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate?
methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 345.31 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diethoxyphosphoryloxythieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 69220215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).