ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate

C22H26N4O4S — CID 3242587

IUPACethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C22H26N4O4S/c1-3-30-22(29)25-13-11-24(12-14-25)18(27)9-6-10-26-21(28)19-16-7-4-5-8-17(16)31-20(19)15(2)23-26/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyGLCDYGQABGVFST-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate

ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate (PubChem CID 3242587) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate
PubChem CID3242587
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Nameethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C22H26N4O4S/c1-3-30-22(29)25-13-11-24(12-14-25)18(27)9-6-10-26-21(28)19-16-7-4-5-8-17(16)31-20(19)15(2)23-26/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKeyGLCDYGQABGVFST-UHFFFAOYSA-N
XLogP3.00
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate (CID 3242587) is ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCn2nc(C)c3sc4ccccc4c3c2=O)CC1.
What is the InChIKey of ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate?
The InChIKey is GLCDYGQABGVFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-3-30-22(29)25-13-11-24(12-14-25)18(27)9-6-10-26-21(28)19-16-7-4-5-8-17(16)31-20(19)15(2)23-26/h4-5,7-8H,3,6,9-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3242587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).