ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate

C16H19N3O5S2 — CID 45106649

IUPACethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)C1
InChIInChI=1S/C16H19N3O5S2/c1-2-24-16(21)11-4-3-9-19(10-11)26(22,23)15-8-6-13(25-15)12-5-7-14(20)18-17-12/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)
InChIKeyGRYDBSVZJRLWSL-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.46
Rot. Bonds5

About ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate

ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate (PubChem CID 45106649) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate
PubChem CID45106649
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Nameethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)C1
InChIInChI=1S/C16H19N3O5S2/c1-2-24-16(21)11-4-3-9-19(10-11)26(22,23)15-8-6-13(25-15)12-5-7-14(20)18-17-12/h5-8,11H,2-4,9-10H2,1H3,(H,18,20)
InChIKeyGRYDBSVZJRLWSL-UHFFFAOYSA-N
XLogP1.46
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate (CID 45106649) is ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)C1.
What is the InChIKey of ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate?
The InChIKey is GRYDBSVZJRLWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-2-24-16(21)11-4-3-9-19(10-11)26(22,23)15-8-6-13(25-15)12-5-7-14(20)18-17-12/h5-8,11H,2-4,9-10H2,1H3,(H,18,20).
What are the key properties of ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate?
ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(6-oxo-1H-pyridazin-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 45106649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).