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

C16H16N2O3S — CID 3241448

IUPACethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C16H16N2O3S/c1-4-21-16(20)10(3)18-15(19)13-11-7-5-6-8-12(11)22-14(13)9(2)17-18/h5-8,10H,4H2,1-3H3
InChIKeyRQYFLRNGKVYVGJ-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.04
Rot. Bonds3

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

ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate (PubChem CID 3241448) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate
PubChem CID3241448
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O
InChIInChI=1S/C16H16N2O3S/c1-4-21-16(20)10(3)18-15(19)13-11-7-5-6-8-12(11)22-14(13)9(2)17-18/h5-8,10H,4H2,1-3H3
InChIKeyRQYFLRNGKVYVGJ-UHFFFAOYSA-N
XLogP3.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate?
The IUPAC name of ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate (CID 3241448) is ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate?
The canonical SMILES for ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate is CCOC(=O)C(C)n1nc(C)c2sc3ccccc3c2c1=O.
What is the InChIKey of ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate?
The InChIKey is RQYFLRNGKVYVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-4-21-16(20)10(3)18-15(19)13-11-7-5-6-8-12(11)22-14(13)9(2)17-18/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate?
ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate has a molecular weight of 316.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanoate is sourced from PubChem (CID 3241448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).