butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate

C17H22F2NO5PS — CID 176768677

IUPACbutyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc2cc(C(F)(F)P(=O)(OCC)OCC)cnc2s1
InChIInChI=1S/C17H22F2NO5PS/c1-4-7-8-23-16(21)14-10-12-9-13(11-20-15(12)27-14)17(18,19)26(22,24-5-2)25-6-3/h9-11H,4-8H2,1-3H3
InChIKeyDTUOMECJMGYAIG-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.57
Rot. Bonds10

About butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate

butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 176768677) has the molecular formula C17H22F2NO5PS and a molecular weight of 421.40 g/mol. Its IUPAC name is butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID176768677
Molecular FormulaC17H22F2NO5PS
Molecular Weight421.40 g/mol
Exact Mass421.09
IUPAC Namebutyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc2cc(C(F)(F)P(=O)(OCC)OCC)cnc2s1
InChIInChI=1S/C17H22F2NO5PS/c1-4-7-8-23-16(21)14-10-12-9-13(11-20-15(12)27-14)17(18,19)26(22,24-5-2)25-6-3/h9-11H,4-8H2,1-3H3
InChIKeyDTUOMECJMGYAIG-UHFFFAOYSA-N
XLogP5.57
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 176768677) is butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate is CCCCOC(=O)c1cc2cc(C(F)(F)P(=O)(OCC)OCC)cnc2s1.
What is the InChIKey of butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is DTUOMECJMGYAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2NO5PS/c1-4-7-8-23-16(21)14-10-12-9-13(11-20-15(12)27-14)17(18,19)26(22,24-5-2)25-6-3/h9-11H,4-8H2,1-3H3.
What are the key properties of butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate?
butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 421.40 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[diethoxyphosphoryl(difluoro)methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 176768677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).