2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

C23H20N2O6S — CID 86290373

IUPAC2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOCCOC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1
InChIInChI=1S/C23H20N2O6S/c1-14-7-9-29-20(14)22(26)25-15-4-3-5-16(12-15)31-18-6-8-24-17-13-19(32-21(17)18)23(27)30-11-10-28-2/h3-9,12-13H,10-11H2,1-2H3,(H,25,26)
InChIKeyIIVHCRGLTORKNX-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.05
Rot. Bonds8

About 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate

2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 86290373) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID86290373
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOCCOC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1
InChIInChI=1S/C23H20N2O6S/c1-14-7-9-29-20(14)22(26)25-15-4-3-5-16(12-15)31-18-6-8-24-17-13-19(32-21(17)18)23(27)30-11-10-28-2/h3-9,12-13H,10-11H2,1-2H3,(H,25,26)
InChIKeyIIVHCRGLTORKNX-UHFFFAOYSA-N
XLogP5.05
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate (CID 86290373) is 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is COCCOC(=O)c1cc2nccc(Oc3cccc(NC(=O)c4occc4C)c3)c2s1.
What is the InChIKey of 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is IIVHCRGLTORKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-14-7-9-29-20(14)22(26)25-15-4-3-5-16(12-15)31-18-6-8-24-17-13-19(32-21(17)18)23(27)30-11-10-28-2/h3-9,12-13H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate?
2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 86290373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).