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

C17H18N2O3S — CID 20887980

IUPACethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate
SMILESCCOC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C17H18N2O3S/c1-3-22-14(20)9-6-10-19-17(21)15-12-7-4-5-8-13(12)23-16(15)11(2)18-19/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyXBPILLLBQWRLGF-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.26
Rot. Bonds5

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

ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate (PubChem CID 20887980) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate
PubChem CID20887980
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate
SMILESCCOC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C17H18N2O3S/c1-3-22-14(20)9-6-10-19-17(21)15-12-7-4-5-8-13(12)23-16(15)11(2)18-19/h4-5,7-8H,3,6,9-10H2,1-2H3
InChIKeyXBPILLLBQWRLGF-UHFFFAOYSA-N
XLogP3.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate?
The IUPAC name of ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate (CID 20887980) is ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate is CCOC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate?
The InChIKey is XBPILLLBQWRLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-3-22-14(20)9-6-10-19-17(21)15-12-7-4-5-8-13(12)23-16(15)11(2)18-19/h4-5,7-8H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate?
ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate has a molecular weight of 330.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)butanoate is sourced from PubChem (CID 20887980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).