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

C20H22N4O4S — CID 3241223

IUPACethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C20H22N4O4S/c1-3-28-20(27)23-10-8-22(9-11-23)16(25)12-24-19(26)17-14-6-4-5-7-15(14)29-18(17)13(2)21-24/h4-7H,3,8-12H2,1-2H3
InChIKeyKKEPKAPVHJYGJN-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.22
Rot. Bonds3

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

ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 3241223) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID3241223
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Nameethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1
InChIInChI=1S/C20H22N4O4S/c1-3-28-20(27)23-10-8-22(9-11-23)16(25)12-24-19(26)17-14-6-4-5-7-15(14)29-18(17)13(2)21-24/h4-7H,3,8-12H2,1-2H3
InChIKeyKKEPKAPVHJYGJN-UHFFFAOYSA-N
XLogP2.22
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate (CID 3241223) is ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is KKEPKAPVHJYGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-28-20(27)23-10-8-22(9-11-23)16(25)12-24-19(26)17-14-6-4-5-7-15(14)29-18(17)13(2)21-24/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 414.49 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3241223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).