bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate

C19H13NO6S2 — CID 3154665

IUPACbis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate
SMILESO=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1
InChIInChI=1S/C19H13NO6S2/c21-14(16-6-2-8-27-16)10-25-18(23)12-4-1-5-13(20-12)19(24)26-11-15(22)17-7-3-9-28-17/h1-9H,10-11H2
InChIKeyCQVOKTCATAUFAJ-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.28
Rot. Bonds8

About bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate

bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate (PubChem CID 3154665) has the molecular formula C19H13NO6S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate
PubChem CID3154665
Molecular FormulaC19H13NO6S2
Molecular Weight415.45 g/mol
Exact Mass415.02
IUPAC Namebis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate
SMILESO=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1
InChIInChI=1S/C19H13NO6S2/c21-14(16-6-2-8-27-16)10-25-18(23)12-4-1-5-13(20-12)19(24)26-11-15(22)17-7-3-9-28-17/h1-9H,10-11H2
InChIKeyCQVOKTCATAUFAJ-UHFFFAOYSA-N
XLogP3.28
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate?
The IUPAC name of bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate (CID 3154665) is bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate?
The canonical SMILES for bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate is O=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1.
What is the InChIKey of bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate?
The InChIKey is CQVOKTCATAUFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO6S2/c21-14(16-6-2-8-27-16)10-25-18(23)12-4-1-5-13(20-12)19(24)26-11-15(22)17-7-3-9-28-17/h1-9H,10-11H2.
What are the key properties of bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate?
bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxo-2-thiophen-2-ylethyl) pyridine-2,6-dicarboxylate is sourced from PubChem (CID 3154665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).